1-decyl-1-methylpiperidin-1-ium benzoate

C23H39NO2 — CID 171355951

IUPAC1-decyl-1-methylpiperidin-1-ium benzoate
SMILESCCCCCCCCCC[N+]1(C)CCCCC1.O=C([O-])c1ccccc1
InChIInChI=1S/C16H34N.C7H6O2/c1-3-4-5-6-7-8-9-11-14-17(2)15-12-10-13-16-17;8-7(9)6-4-2-1-3-5-6/h3-16H2,1-2H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyZAFIPHXJPBRQDG-UHFFFAOYSA-M
MW361.57 g/mol
LogP4.81
Rot. Bonds10

About 1-decyl-1-methylpiperidin-1-ium benzoate

1-decyl-1-methylpiperidin-1-ium benzoate (PubChem CID 171355951) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 1-decyl-1-methylpiperidin-1-ium benzoate.

Molecular Properties

Compound Name1-decyl-1-methylpiperidin-1-ium benzoate
PubChem CID171355951
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name1-decyl-1-methylpiperidin-1-ium benzoate
SMILESCCCCCCCCCC[N+]1(C)CCCCC1.O=C([O-])c1ccccc1
InChIInChI=1S/C16H34N.C7H6O2/c1-3-4-5-6-7-8-9-11-14-17(2)15-12-10-13-16-17;8-7(9)6-4-2-1-3-5-6/h3-16H2,1-2H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyZAFIPHXJPBRQDG-UHFFFAOYSA-M
XLogP4.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 54.81
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'}

Analyze 1-decyl-1-methylpiperidin-1-ium benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-decyl-1-methylpiperidin-1-ium benzoate?
The IUPAC name of 1-decyl-1-methylpiperidin-1-ium benzoate (CID 171355951) is 1-decyl-1-methylpiperidin-1-ium benzoate.
What is the SMILES notation for 1-decyl-1-methylpiperidin-1-ium benzoate?
The canonical SMILES for 1-decyl-1-methylpiperidin-1-ium benzoate is CCCCCCCCCC[N+]1(C)CCCCC1.O=C([O-])c1ccccc1.
What is the InChIKey of 1-decyl-1-methylpiperidin-1-ium benzoate?
The InChIKey is ZAFIPHXJPBRQDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34N.C7H6O2/c1-3-4-5-6-7-8-9-11-14-17(2)15-12-10-13-16-17;8-7(9)6-4-2-1-3-5-6/h3-16H2,1-2H3;1-5H,(H,8,9)/q+1;/p-1.
What are the key properties of 1-decyl-1-methylpiperidin-1-ium benzoate?
1-decyl-1-methylpiperidin-1-ium benzoate has a molecular weight of 361.57 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-1-methylpiperidin-1-ium benzoate is sourced from PubChem (CID 171355951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).