[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone

C32H35ClN8O2 — CID 22914872

About [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone (PubChem CID 22914872) has the molecular formula C32H35ClN8O2 and a molecular weight of 599.14 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone.

Molecular Properties

• Compound Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone
• PubChem CID: 22914872
• Molecular Formula: C32H35ClN8O2
• Molecular Weight: 599.14 g/mol
• Exact Mass: 598.26
• IUPAC Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone
• SMILES: CCCCc1nc(Cl)c(C(=O)c2ccc(CN(CC)CC)c[n+]2[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H35ClN8O2/c1-4-7-12-28-34-31(33)29(30(42)27-18-15-23(21-41(27)43)19-39(5-2)6-3)40(28)20-22-13-16-24(17-14-22)25-10-8-9-11-26(25)32-35-37-38-36-32/h8-11,13-18,21H,4-7,12,19-20H2,1-3H3,(H,35,36,37,38)
• InChIKey: UTKMAZBJHQGKOG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.14
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
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-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone?

The IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone (CID 22914872) is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone.

What is the SMILES notation for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone?

The canonical SMILES for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone is CCCCc1nc(Cl)c(C(=O)c2ccc(CN(CC)CC)c[n+]2[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone?

The InChIKey is UTKMAZBJHQGKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O2/c1-4-7-12-28-34-31(33)29(30(42)27-18-15-23(21-41(27)43)19-39(5-2)6-3)40(28)20-22-13-16-24(17-14-22)25-10-8-9-11-26(25)32-35-37-38-36-32/h8-11,13-18,21H,4-7,12,19-20H2,1-3H3,(H,35,36,37,38).

What are the key properties of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone?

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone has a molecular weight of 599.14 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone is sourced from PubChem (CID 22914872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).