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

C28H28ClN7O2 — CID 57378664

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

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-(5-methyl-1-oxidopyridin-1-ium-2-yl)methanol (PubChem CID 57378664) has the molecular formula C28H28ClN7O2 and a molecular weight of 530.03 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-(5-methyl-1-oxidopyridin-1-ium-2-yl)methanol.

Molecular Properties

• Compound Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-(5-methyl-1-oxidopyridin-1-ium-2-yl)methanol
• PubChem CID: 57378664
• Molecular Formula: C28H28ClN7O2
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.20
• IUPAC Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-(5-methyl-1-oxidopyridin-1-ium-2-yl)methanol
• SMILES: CCCCc1nc(Cl)c(C(O)c2ccc(C)c[n+]2[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H28ClN7O2/c1-3-4-9-24-30-27(29)25(26(37)23-15-10-18(2)16-36(23)38)35(24)17-19-11-13-20(14-12-19)21-7-5-6-8-22(21)28-31-33-34-32-28/h5-8,10-16,26,37H,3-4,9,17H2,1-2H3,(H,31,32,33,34)
• InChIKey: CBDUWIAHRYTBPD-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 119.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
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-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-(5-methyl-1-oxidopyridin-1-ium-2-yl)methanol?

The IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-(5-methyl-1-oxidopyridin-1-ium-2-yl)methanol (CID 57378664) is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-(5-methyl-1-oxidopyridin-1-ium-2-yl)methanol.

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

The canonical SMILES for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-(5-methyl-1-oxidopyridin-1-ium-2-yl)methanol is CCCCc1nc(Cl)c(C(O)c2ccc(C)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-methyl-1-oxidopyridin-1-ium-2-yl)methanol?

The InChIKey is CBDUWIAHRYTBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O2/c1-3-4-9-24-30-27(29)25(26(37)23-15-10-18(2)16-36(23)38)35(24)17-19-11-13-20(14-12-19)21-7-5-6-8-22(21)28-31-33-34-32-28/h5-8,10-16,26,37H,3-4,9,17H2,1-2H3,(H,31,32,33,34).

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

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-(5-methyl-1-oxidopyridin-1-ium-2-yl)methanol has a molecular weight of 530.03 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-methyl-1-oxidopyridin-1-ium-2-yl)methanol is sourced from PubChem (CID 57378664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).