2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide

C24H24IN3O — CID 45053817

IUPAC2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide
SMILESCc1cc(C)cc(NC(=O)Cn2c[n+](Cc3ccccc3)c3ccccc32)c1.[I-]
InChIInChI=1S/C24H23N3O.HI/c1-18-12-19(2)14-21(13-18)25-24(28)16-27-17-26(15-20-8-4-3-5-9-20)22-10-6-7-11-23(22)27;/h3-14,17H,15-16H2,1-2H3;1H
InChIKeyZWTPBCVBBFAWTQ-UHFFFAOYSA-N
MW497.38 g/mol
LogP1.24
Rot. Bonds5

About 2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide

2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide (PubChem CID 45053817) has the molecular formula C24H24IN3O and a molecular weight of 497.38 g/mol. Its IUPAC name is 2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide.

Molecular Properties

Compound Name2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide
PubChem CID45053817
Molecular FormulaC24H24IN3O
Molecular Weight497.38 g/mol
Exact Mass497.10
IUPAC Name2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide
SMILESCc1cc(C)cc(NC(=O)Cn2c[n+](Cc3ccccc3)c3ccccc32)c1.[I-]
InChIInChI=1S/C24H23N3O.HI/c1-18-12-19(2)14-21(13-18)25-24(28)16-27-17-26(15-20-8-4-3-5-9-20)22-10-6-7-11-23(22)27;/h3-14,17H,15-16H2,1-2H3;1H
InChIKeyZWTPBCVBBFAWTQ-UHFFFAOYSA-N
XLogP1.24
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide?
The IUPAC name of 2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide (CID 45053817) is 2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide.
What is the SMILES notation for 2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide?
The canonical SMILES for 2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide is Cc1cc(C)cc(NC(=O)Cn2c[n+](Cc3ccccc3)c3ccccc32)c1.[I-].
What is the InChIKey of 2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide?
The InChIKey is ZWTPBCVBBFAWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O.HI/c1-18-12-19(2)14-21(13-18)25-24(28)16-27-17-26(15-20-8-4-3-5-9-20)22-10-6-7-11-23(22)27;/h3-14,17H,15-16H2,1-2H3;1H.
What are the key properties of 2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide?
2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide has a molecular weight of 497.38 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide is sourced from PubChem (CID 45053817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).