benzyl-dimethyl-octadecylazanium;sulfuric acid

C27H52NO4S+ — CID 87837990

IUPACbenzyl-dimethyl-octadecylazanium;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C27H50N.H2O4S/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;1-5(2,3)4/h19-21,23-24H,4-18,22,25-26H2,1-3H3;(H2,1,2,3,4)/q+1;
InChIKeyWQKWBIBRYPPDEK-UHFFFAOYSA-N
MW486.78 g/mol
LogP7.87
Rot. Bonds19

About benzyl-dimethyl-octadecylazanium;sulfuric acid

benzyl-dimethyl-octadecylazanium;sulfuric acid (PubChem CID 87837990) has the molecular formula C27H52NO4S+ and a molecular weight of 486.78 g/mol. Its IUPAC name is benzyl-dimethyl-octadecylazanium;sulfuric acid.

Molecular Properties

Compound Namebenzyl-dimethyl-octadecylazanium;sulfuric acid
PubChem CID87837990
Molecular FormulaC27H52NO4S+
Molecular Weight486.78 g/mol
Exact Mass486.36
IUPAC Namebenzyl-dimethyl-octadecylazanium;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C27H50N.H2O4S/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;1-5(2,3)4/h19-21,23-24H,4-18,22,25-26H2,1-3H3;(H2,1,2,3,4)/q+1;
InChIKeyWQKWBIBRYPPDEK-UHFFFAOYSA-N
XLogP7.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-octadecylazanium;sulfuric acid?
The IUPAC name of benzyl-dimethyl-octadecylazanium;sulfuric acid (CID 87837990) is benzyl-dimethyl-octadecylazanium;sulfuric acid.
What is the SMILES notation for benzyl-dimethyl-octadecylazanium;sulfuric acid?
The canonical SMILES for benzyl-dimethyl-octadecylazanium;sulfuric acid is CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=S(=O)(O)O.
What is the InChIKey of benzyl-dimethyl-octadecylazanium;sulfuric acid?
The InChIKey is WQKWBIBRYPPDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N.H2O4S/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;1-5(2,3)4/h19-21,23-24H,4-18,22,25-26H2,1-3H3;(H2,1,2,3,4)/q+1;.
What are the key properties of benzyl-dimethyl-octadecylazanium;sulfuric acid?
benzyl-dimethyl-octadecylazanium;sulfuric acid has a molecular weight of 486.78 g/mol, XLogP of 7.87, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-octadecylazanium;sulfuric acid is sourced from PubChem (CID 87837990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).