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

C30H30N3+ — CID 140847204

IUPAC2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
SMILESCc1ccnc(C)c1-c1n(-c2ccc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C30H30N3/c1-20(2)25-19-24(23-11-7-6-8-12-23)15-16-26(25)33-28-14-10-9-13-27(28)32(5)30(33)29-21(3)17-18-31-22(29)4/h6-20H,1-5H3/q+1
InChIKeyNSJNPRHORZXTTR-UHFFFAOYSA-N
MW432.59 g/mol
LogP6.92
Rot. Bonds4

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

2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium (PubChem CID 140847204) has the molecular formula C30H30N3+ and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
PubChem CID140847204
Molecular FormulaC30H30N3+
Molecular Weight432.59 g/mol
Exact Mass432.24
IUPAC Name2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
SMILESCc1ccnc(C)c1-c1n(-c2ccc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C30H30N3/c1-20(2)25-19-24(23-11-7-6-8-12-23)15-16-26(25)33-28-14-10-9-13-27(28)32(5)30(33)29-21(3)17-18-31-22(29)4/h6-20H,1-5H3/q+1
InChIKeyNSJNPRHORZXTTR-UHFFFAOYSA-N
XLogP6.92
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847194
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
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
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818
2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium
CID 176787504
5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole
CID 158354033
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
8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 167388134
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
CID 158935614
4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732
2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161411809
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium?
The IUPAC name of 2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium (CID 140847204) is 2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium?
The canonical SMILES for 2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium is Cc1ccnc(C)c1-c1n(-c2ccc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium?
The InChIKey is NSJNPRHORZXTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N3/c1-20(2)25-19-24(23-11-7-6-8-12-23)15-16-26(25)33-28-14-10-9-13-27(28)32(5)30(33)29-21(3)17-18-31-22(29)4/h6-20H,1-5H3/q+1.
What are the key properties of 2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium?
2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium has a molecular weight of 432.59 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 140847204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).