1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium

C29H28N3+ — CID 140847194

IUPAC1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
SMILESCc1cnccc1-c1n(-c2ccc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C29H28N3/c1-20(2)25-18-23(22-10-6-5-7-11-22)14-15-26(25)32-28-13-9-8-12-27(28)31(4)29(32)24-16-17-30-19-21(24)3/h5-20H,1-4H3/q+1
InChIKeyDEGCTNBDFVEJPS-UHFFFAOYSA-N
MW418.56 g/mol
LogP6.62
Rot. Bonds4

About 1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium

1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium (PubChem CID 140847194) has the molecular formula C29H28N3+ and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
PubChem CID140847194
Molecular FormulaC29H28N3+
Molecular Weight418.56 g/mol
Exact Mass418.23
IUPAC Name1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
SMILESCc1cnccc1-c1n(-c2ccc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C29H28N3/c1-20(2)25-18-23(22-10-6-5-7-11-22)14-15-26(25)32-28-13-9-8-12-27(28)31(4)29(32)24-16-17-30-19-21(24)3/h5-20H,1-4H3/q+1
InChIKeyDEGCTNBDFVEJPS-UHFFFAOYSA-N
XLogP6.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847204
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 158080256
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 161414113
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine
CID 123143746
2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 160660789
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;2-(2,4-dimethylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;2-(2,5-dimethylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 160805817
1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
CID 140847321
2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 140847168

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium?
The IUPAC name of 1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium (CID 140847194) is 1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium is Cc1cnccc1-c1n(-c2ccc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium?
The InChIKey is DEGCTNBDFVEJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N3/c1-20(2)25-18-23(22-10-6-5-7-11-22)14-15-26(25)32-28-13-9-8-12-27(28)31(4)29(32)24-16-17-30-19-21(24)3/h5-20H,1-4H3/q+1.
What are the key properties of 1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium?
1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium has a molecular weight of 418.56 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 140847194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).