2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride

C23H37ClN2O2 — CID 158269764

IUPAC2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
SMILESCCCCCCCCCCCCCCCc1nc2ccc(C(=O)O)cc2[nH]1.Cl
InChIInChI=1S/C23H36N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-24-20-17-16-19(23(26)27)18-21(20)25-22;/h16-18H,2-15H2,1H3,(H,24,25)(H,26,27);1H
InChIKeyGIWQIAFBONKYOM-UHFFFAOYSA-N
MW409.01 g/mol
LogP7.32
Rot. Bonds15

About 2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride

2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 158269764) has the molecular formula C23H37ClN2O2 and a molecular weight of 409.01 g/mol. Its IUPAC name is 2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
PubChem CID158269764
Molecular FormulaC23H37ClN2O2
Molecular Weight409.01 g/mol
Exact Mass408.25
IUPAC Name2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
SMILESCCCCCCCCCCCCCCCc1nc2ccc(C(=O)O)cc2[nH]1.Cl
InChIInChI=1S/C23H36N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-24-20-17-16-19(23(26)27)18-21(20)25-22;/h16-18H,2-15H2,1H3,(H,24,25)(H,26,27);1H
InChIKeyGIWQIAFBONKYOM-UHFFFAOYSA-N
XLogP7.32
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.01
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid
CID 135711228
2-[3-(diethylamino)propyl]-3H-benzimidazole-5-carboxylic acid
CID 100586689
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 44630855
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
6-fluoro-2-undecyl-1H-benzimidazole
CID 65428080
2-docosyl-1H-benzimidazole
CID 141189761
[2-(3-hydroxypropyl)-3H-benzimidazol-5-yl]-phenylmethanone
CID 79204635
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829299
2-[3-(2-methylpiperidin-1-yl)propyl]-3H-benzimidazole-5-carboxylic acid
CID 133240177
2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid
CID 100586739

Frequently Asked Questions

What is the IUPAC name of 2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride (CID 158269764) is 2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride is CCCCCCCCCCCCCCCc1nc2ccc(C(=O)O)cc2[nH]1.Cl.
What is the InChIKey of 2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is GIWQIAFBONKYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-24-20-17-16-19(23(26)27)18-21(20)25-22;/h16-18H,2-15H2,1H3,(H,24,25)(H,26,27);1H.
What are the key properties of 2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride?
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 409.01 g/mol, XLogP of 7.32, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 158269764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).