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

C31H30N8O — CID 21472362

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

2-butyl-5-methyl-6-(4-methyl-1-oxidopyridin-1-ium-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 21472362) has the molecular formula C31H30N8O and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-butyl-5-methyl-6-(4-methyl-1-oxidopyridin-1-ium-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-butyl-5-methyl-6-(4-methyl-1-oxidopyridin-1-ium-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
• PubChem CID: 21472362
• Molecular Formula: C31H30N8O
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.25
• IUPAC Name: 2-butyl-5-methyl-6-(4-methyl-1-oxidopyridin-1-ium-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
• SMILES: CCCCc1nc2cc(-c3cc(C)cc[n+]3[O-])c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H30N8O/c1-4-5-10-29-33-27-18-26(28-17-20(2)15-16-39(28)40)21(3)32-31(27)38(29)19-22-11-13-23(14-12-22)24-8-6-7-9-25(24)30-34-36-37-35-30/h6-9,11-18H,4-5,10,19H2,1-3H3,(H,34,35,36,37)
• InChIKey: JQFDTCICWTXXPF-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-butyl-5-methyl-6-(4-methyl-1-oxidopyridin-1-ium-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 21472362) is 2-butyl-5-methyl-6-(4-methyl-1-oxidopyridin-1-ium-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.

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

The canonical SMILES for 2-butyl-5-methyl-6-(4-methyl-1-oxidopyridin-1-ium-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is CCCCc1nc2cc(-c3cc(C)cc[n+]3[O-])c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is JQFDTCICWTXXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O/c1-4-5-10-29-33-27-18-26(28-17-20(2)15-16-39(28)40)21(3)32-31(27)38(29)19-22-11-13-23(14-12-22)24-8-6-7-9-25(24)30-34-36-37-35-30/h6-9,11-18H,4-5,10,19H2,1-3H3,(H,34,35,36,37).

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

2-butyl-5-methyl-6-(4-methyl-1-oxidopyridin-1-ium-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 530.64 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-methyl-6-(4-methyl-1-oxidopyridin-1-ium-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 21472362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).