2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium

C25H27N2+ — CID 159100158

IUPAC2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
SMILESCc1cc(C(C)C)c(C)cc1-c1n(-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C25H27N2/c1-17(2)21-15-19(4)22(16-18(21)3)25-26(5)23-13-9-10-14-24(23)27(25)20-11-7-6-8-12-20/h6-17H,1-5H3/q+1
InChIKeyWHXGGONZYBUMSB-UHFFFAOYSA-N
MW355.51 g/mol
LogP5.86
Rot. Bonds3

About 2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium

2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium (PubChem CID 159100158) has the molecular formula C25H27N2+ and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium.

Molecular Properties

Compound Name2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
PubChem CID159100158
Molecular FormulaC25H27N2+
Molecular Weight355.51 g/mol
Exact Mass355.22
IUPAC Name2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
SMILESCc1cc(C(C)C)c(C)cc1-c1n(-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C25H27N2/c1-17(2)21-15-19(4)22(16-18(21)3)25-26(5)23-13-9-10-14-24(23)27(25)20-11-7-6-8-12-20/h6-17H,1-5H3/q+1
InChIKeyWHXGGONZYBUMSB-UHFFFAOYSA-N
XLogP5.86
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.51
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium?
The IUPAC name of 2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium (CID 159100158) is 2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium.
What is the SMILES notation for 2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium?
The canonical SMILES for 2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium is Cc1cc(C(C)C)c(C)cc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium?
The InChIKey is WHXGGONZYBUMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2/c1-17(2)21-15-19(4)22(16-18(21)3)25-26(5)23-13-9-10-14-24(23)27(25)20-11-7-6-8-12-20/h6-17H,1-5H3/q+1.
What are the key properties of 2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium?
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium has a molecular weight of 355.51 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium is sourced from PubChem (CID 159100158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).