[2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol

C30H28N8O2 — CID 23216593

About [2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol

[2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol (PubChem CID 23216593) has the molecular formula C30H28N8O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is [2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol.

Molecular Properties

• Compound Name: [2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol
• PubChem CID: 23216593
• Molecular Formula: C30H28N8O2
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.23
• IUPAC Name: [2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol
• SMILES: CCCCc1nc2cc(-c3cccc[n+]3[O-])c(CO)nc2n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
• InChI: InChI=1S/C30H28N8O2/c1-2-3-12-28-31-25-17-24(27-11-7-8-15-38(27)40)26(19-39)32-30(25)37(28)18-20-13-14-22(21-9-5-4-6-10-21)23(16-20)29-33-35-36-34-29/h4-11,13-17,39H,2-3,12,18-19H2,1H3,(H,33,34,35,36)
• InChIKey: GXMSKEKYPTZBGD-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 132.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol?

The IUPAC name of [2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol (CID 23216593) is [2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol.

What is the SMILES notation for [2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol?

The canonical SMILES for [2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol is CCCCc1nc2cc(-c3cccc[n+]3[O-])c(CO)nc2n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1.

What is the InChIKey of [2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol?

The InChIKey is GXMSKEKYPTZBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O2/c1-2-3-12-28-31-25-17-24(27-11-7-8-15-38(27)40)26(19-39)32-30(25)37(28)18-20-13-14-22(21-9-5-4-6-10-21)23(16-20)29-33-35-36-34-29/h4-11,13-17,39H,2-3,12,18-19H2,1H3,(H,33,34,35,36).

What are the key properties of [2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol?

[2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol has a molecular weight of 532.61 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]methanol is sourced from PubChem (CID 23216593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).