2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride

C27H46ClN3OS — CID 21239130

IUPAC2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)n1c(SCC[NH+](C)C)nc2ccccc21.[Cl-]
InChIInChI=1S/C27H45N3OS.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(31)30-25-20-18-17-19-24(25)28-27(30)32-23-22-29(2)3;/h17-20H,4-16,21-23H2,1-3H3;1H
InChIKeyHTILMIGMKMNOMC-UHFFFAOYSA-N
MW496.21 g/mol
LogP3.40
Rot. Bonds18

About 2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride

2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride (PubChem CID 21239130) has the molecular formula C27H46ClN3OS and a molecular weight of 496.21 g/mol. Its IUPAC name is 2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride
PubChem CID21239130
Molecular FormulaC27H46ClN3OS
Molecular Weight496.21 g/mol
Exact Mass495.31
IUPAC Name2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)n1c(SCC[NH+](C)C)nc2ccccc21.[Cl-]
InChIInChI=1S/C27H45N3OS.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(31)30-25-20-18-17-19-24(25)28-27(30)32-23-22-29(2)3;/h17-20H,4-16,21-23H2,1-3H3;1H
InChIKeyHTILMIGMKMNOMC-UHFFFAOYSA-N
XLogP3.40
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride 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 2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride?
The IUPAC name of 2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride (CID 21239130) is 2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride.
What is the SMILES notation for 2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride?
The canonical SMILES for 2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride is CCCCCCCCCCCCCCCC(=O)n1c(SCC[NH+](C)C)nc2ccccc21.[Cl-].
What is the InChIKey of 2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride?
The InChIKey is HTILMIGMKMNOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3OS.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(31)30-25-20-18-17-19-24(25)28-27(30)32-23-22-29(2)3;/h17-20H,4-16,21-23H2,1-3H3;1H.
What are the key properties of 2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride?
2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride has a molecular weight of 496.21 g/mol, XLogP of 3.40, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexadecanoylbenzimidazol-2-yl)sulfanylethyl-dimethylazanium chloride is sourced from PubChem (CID 21239130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).