3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole

C28H23N4O+ — CID 91014002

About 3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole

3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole (PubChem CID 91014002) has the molecular formula C28H23N4O+ and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole
• PubChem CID: 91014002
• Molecular Formula: C28H23N4O+
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.19
• IUPAC Name: 3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole
• SMILES: Cc1ccc(-c2ccc(-c3nc4cc[n+](Cc5noc6ccccc56)cc4[nH]3)cc2)cc1C
• InChI: InChI=1S/C28H22N4O/c1-18-7-8-22(15-19(18)2)20-9-11-21(12-10-20)28-29-24-13-14-32(17-26(24)30-28)16-25-23-5-3-4-6-27(23)33-31-25/h3-15,17H,16H2,1-2H3/p+1
• InChIKey: YFKMRUQJUJIZEN-UHFFFAOYSA-O
• XLogP: 5.99
• TPSA: 58.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
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 3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole?

The IUPAC name of 3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole (CID 91014002) is 3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole.

What is the SMILES notation for 3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole?

The canonical SMILES for 3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole is Cc1ccc(-c2ccc(-c3nc4cc[n+](Cc5noc6ccccc56)cc4[nH]3)cc2)cc1C.

What is the InChIKey of 3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole?

The InChIKey is YFKMRUQJUJIZEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22N4O/c1-18-7-8-22(15-19(18)2)20-9-11-21(12-10-20)28-29-24-13-14-32(17-26(24)30-28)16-25-23-5-3-4-6-27(23)33-31-25/h3-15,17H,16H2,1-2H3/p+1.

What are the key properties of 3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole?

3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole has a molecular weight of 431.52 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 91014002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).