[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone

C31H32ClN7O4 — CID 67694805

About [2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone

[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone (PubChem CID 67694805) has the molecular formula C31H32ClN7O4 and a molecular weight of 602.10 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone.

Molecular Properties

• Compound Name: [2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone
• PubChem CID: 67694805
• Molecular Formula: C31H32ClN7O4
• Molecular Weight: 602.10 g/mol
• Exact Mass: 601.22
• IUPAC Name: [2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone
• SMILES: CCCCc1nc(Cl)c(C(=O)c2ccc(C(OC)OC)c(C)[n+]2[O-])n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
• InChI: InChI=1S/C31H32ClN7O4/c1-5-6-12-26-33-29(32)27(28(40)25-16-15-22(19(2)39(25)41)31(42-3)43-4)38(26)18-20-13-14-23(21-10-8-7-9-11-21)24(17-20)30-34-36-37-35-30/h7-11,13-17,31H,5-6,12,18H2,1-4H3,(H,34,35,36,37)
• InChIKey: SXHYKXKXVUGCJB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 134.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.10
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone?

The IUPAC name of [2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone (CID 67694805) is [2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone.

What is the SMILES notation for [2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone?

The canonical SMILES for [2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone is CCCCc1nc(Cl)c(C(=O)c2ccc(C(OC)OC)c(C)[n+]2[O-])n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1.

What is the InChIKey of [2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone?

The InChIKey is SXHYKXKXVUGCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O4/c1-5-6-12-26-33-29(32)27(28(40)25-16-15-22(19(2)39(25)41)31(42-3)43-4)38(26)18-20-13-14-23(21-10-8-7-9-11-21)24(17-20)30-34-36-37-35-30/h7-11,13-17,31H,5-6,12,18H2,1-4H3,(H,34,35,36,37).

What are the key properties of [2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone?

[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone has a molecular weight of 602.10 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-[5-(dimethoxymethyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]methanone is sourced from PubChem (CID 67694805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).