1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium

C26H29N4+ — CID 157092016

About 1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium

1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium (PubChem CID 157092016) has the molecular formula C26H29N4+ and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium.

Molecular Properties

• Compound Name: 1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium
• PubChem CID: 157092016
• Molecular Formula: C26H29N4+
• Molecular Weight: 397.55 g/mol
• Exact Mass: 397.24
• IUPAC Name: 1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium
• SMILES: Cc1cnc(-n2c(-c3ccccc3C)[n+](C)c3ccccc32)c(C2CCCCC2)n1
• InChI: InChI=1S/C26H29N4/c1-18-11-7-8-14-21(18)26-29(3)22-15-9-10-16-23(22)30(26)25-24(28-19(2)17-27-25)20-12-5-4-6-13-20/h7-11,14-17,20H,4-6,12-13H2,1-3H3/q+1
• InChIKey: LYZJXNXLNZYKEM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 34.59 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium?

The IUPAC name of 1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium (CID 157092016) is 1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium.

What is the SMILES notation for 1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium?

The canonical SMILES for 1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium is Cc1cnc(-n2c(-c3ccccc3C)[n+](C)c3ccccc32)c(C2CCCCC2)n1.

What is the InChIKey of 1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium?

The InChIKey is LYZJXNXLNZYKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N4/c1-18-11-7-8-14-21(18)26-29(3)22-15-9-10-16-23(22)30(26)25-24(28-19(2)17-27-25)20-12-5-4-6-13-20/h7-11,14-17,20H,4-6,12-13H2,1-3H3/q+1.

What are the key properties of 1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium?

1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium has a molecular weight of 397.55 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium is sourced from PubChem (CID 157092016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).