Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0SL8I)
DIG Name
Stearalkonium chloride
Synonyms    Click to Show/Hide the Synonyms of This DIG
122-19-0; Stearyldimethylbenzylammonium chloride; Stearalkonium chloride; Stedbac; Stebac; Orthosan MB; Quaternol 1; Ammonyx 4; Ammonyx CA special; Carsoquat sdq-25; Carsoquat sdq-85; Intexsan SB-85; Ammonyx 490; Intexan SB-85; Benzyldimethyloctadecylammonium chloride; Ammonyx 4002; J Soft C 4; N-benzyl-N,N-dimethyloctadecan-1-aminium chloride; BENZYLDIMETHYLSTEARYLAMMONIUM CHLORIDE; Benzyldimethyl(octadecyl)ammonium chloride; Benzylstearyldimethylammonium chloride; Dimethylbenzyloctadecylammonium chloride; Dimethyloctadecylbenzylammonium chloride; Octadecyldimethylbenzylammonium chloride; Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, chloride; UNII-0OUO26BB88; Benzyloctadecyldimethylammonium chloride; Octadecylbenzyldimethylammonium chloride; Benzyldimethylstearylammonium (Chloride); Tallow benzyl dimethyl ammonium chloride; Dimethyl octadecyl benzyl ammonium chloride; Dimethyl(N-octadecylphenylmethyl)ammonium chloride; Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, chloride (1:1); N-Octadecyl-N-benzyl-N,N-dimethylammonium chloride; benzyl-dimethyl-octadecylazanium;chloride; N,N-Dimethyl-N-octadecylbenzenemethanaminium chloride; 0OUO26BB88; N,N-Dimethyl-N-benzyl-N-octadecylammonium chloride; 2B; Algene SC 25; Triton CG 500; Alkaquat DMB-ST; Varisoft SDC 85; Incroquat SDQ 25; Ammonyx 485; Barquat SB-25; Mackernium SDC 25; Mackernium SDC 85; Maquat SC 18; Triton X-40; 2B (onium compound); Larostat HTS 905; Cation S (surfactant); Triton CG 400; Triton X-400; Arquad DM18B-90; Swanol CA 1485; Varisoft sdc; Nissan cation S2-100; CCRIS 6022; SDQ 25; SDQ 85; HSDB 6123; EINECS 204-527-9; NSC 20199; BenzyldiMethylstearylaMMoniuM Chloride Hydrate; Stearyl dimethyl benzyl ammonium chloride; AI3-09119; Ammonium, benzyldimethyloctadecyl-, chloride; Ammonyx4; Baraquat sb-25; Triton X 40; Triton X400; Benzyl dimethyl stearyl ammonium chloride; Triton X 400; ACMC-1BQIN; DSSTox_CID_5139; C27H50ClN; DSSTox_RID_77683; Zephirol Related Compound 3; DSSTox_GSID_25139; SCHEMBL23690; CHEMBL118663; DTXSID2025139; NSC20199; Tox21_200419; NSC-20199; AKOS015891184; octadecyldimethylbenzyl ammonium chloride; NCGC00257973-01; CAS-122-19-0; Octadecyldimethyl benzyl ammonium chloride; HY-128443; CS-0099198; FT-0674648; V0577; N,N-dimethyl-N-octadecylbenzylammonium chloride; n,n-dimethyl-n-octadecyl-n-benzylammonium chloride; Q7605501; W-108436; WLN: 18K1 & 1 & 1R & Q & G; Benzenemethanaminium,N-dimethyl-N-octadecyl-, chloride; UNII-9U1Q4T4ZYS component SFVFIFLLYFPGHH-UHFFFAOYSA-M
DIG Function
Antimicrobial preservative; Surfactant
PubChem CID
31204
Formula
C27H50ClN
Canonical SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
InChI
1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1
InChIKey
SFVFIFLLYFPGHH-UHFFFAOYSA-M
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=31204"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 424.1 Topological Polar Surface Area 0
XlogP N.A. Complexity 316
Heavy Atom Count 29 Rotatable Bond Count 19
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 1
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Hydrolase (HDase)
            DBT Name: Dynamin-1 (DNM1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 19610 nM (estimated based on the structural similarity with CHEMBL112719 ) [1]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID DYN1_HUMAN
      Cell line (CELL)
            DBT Name: Lung cancer A-549 cells (A-549) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 630 nM (estimated based on the structural similarity with CHEMBL2414246 ) [2]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0023
            DBT Name: Leukemia CCRF-CEM cells (CCRF-CEM) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 900 nM (estimated based on the structural similarity with CHEMBL2414246 ) [2]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0207
            DBT Name: Kidney HEK293 cells (HEK293) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 1 ug.mL-1 (estimated based on the structural similarity with CHEMBL2355417 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.974025974
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0045
            DBT Name: Cervical cancer HeLa cells (HeLa) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 3.98 ug.mL-1 (estimated based on the structural similarity with CHEMBL2355417 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.974025974
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0030
            DBT Name: Carcinoma MDA-MB-231 cells (MDA-MB-231) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 3500 nM (estimated based on the structural similarity with CHEMBL2414246 ) [2]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0062
References
1 Long chain amines and long chain ammonium salts as novel inhibitors of dynamin GTPase activity. Bioorg Med Chem Lett. 2004 Jun 21; 14(12):3275-8.
2 Synthesis, self-aggregation and biological properties of alkylphosphocholine and alkylphosphohomocholine derivatives of cetyltrimethylammonium bromide, cetylpyridinium bromide, benzalkonium bromide (C16) and benzethonium chloride. Eur J Med Chem. 2013 Aug; 66:46-55.
3 Discovery of novel quaternary ammonium compounds based on quinuclidine-3-ol as new potential antimicrobial candidates. Eur J Med Chem. 2019 Feb 1; 163:626-635.

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