benzyl-hexadecyl-dimethylazanium benzoate

C32H51NO2 — CID 21275151

IUPACbenzyl-hexadecyl-dimethylazanium benzoate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C25H46N.C7H6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;8-7(9)6-4-2-1-3-5-6/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyLIXYJDRMUVARRC-UHFFFAOYSA-M
MW481.77 g/mol
LogP7.79
Rot. Bonds18

About benzyl-hexadecyl-dimethylazanium benzoate

benzyl-hexadecyl-dimethylazanium benzoate (PubChem CID 21275151) has the molecular formula C32H51NO2 and a molecular weight of 481.77 g/mol. Its IUPAC name is benzyl-hexadecyl-dimethylazanium benzoate.

Molecular Properties

Compound Namebenzyl-hexadecyl-dimethylazanium benzoate
PubChem CID21275151
Molecular FormulaC32H51NO2
Molecular Weight481.77 g/mol
Exact Mass481.39
IUPAC Namebenzyl-hexadecyl-dimethylazanium benzoate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C25H46N.C7H6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;8-7(9)6-4-2-1-3-5-6/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyLIXYJDRMUVARRC-UHFFFAOYSA-M
XLogP7.79
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 57.79
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-hexadecyl-dimethylazanium benzoate?
The IUPAC name of benzyl-hexadecyl-dimethylazanium benzoate (CID 21275151) is benzyl-hexadecyl-dimethylazanium benzoate.
What is the SMILES notation for benzyl-hexadecyl-dimethylazanium benzoate?
The canonical SMILES for benzyl-hexadecyl-dimethylazanium benzoate is CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of benzyl-hexadecyl-dimethylazanium benzoate?
The InChIKey is LIXYJDRMUVARRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H46N.C7H6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;8-7(9)6-4-2-1-3-5-6/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1.
What are the key properties of benzyl-hexadecyl-dimethylazanium benzoate?
benzyl-hexadecyl-dimethylazanium benzoate has a molecular weight of 481.77 g/mol, XLogP of 7.79, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-hexadecyl-dimethylazanium benzoate is sourced from PubChem (CID 21275151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).