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

C28H26ClN7O3 — CID 57378338

About [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(hydroxymethyl)-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-(hydroxymethyl)-1-oxidopyridin-1-ium-2-yl]methanone (PubChem CID 57378338) has the molecular formula C28H26ClN7O3 and a molecular weight of 544.02 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(hydroxymethyl)-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-(hydroxymethyl)-1-oxidopyridin-1-ium-2-yl]methanone
• PubChem CID: 57378338
• Molecular Formula: C28H26ClN7O3
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.18
• IUPAC Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(hydroxymethyl)-1-oxidopyridin-1-ium-2-yl]methanone
• SMILES: CCCCc1nc(Cl)c(C(=O)c2ccc(CO)c[n+]2[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H26ClN7O3/c1-2-3-8-24-30-27(29)25(26(38)23-14-11-19(17-37)16-36(23)39)35(24)15-18-9-12-20(13-10-18)21-6-4-5-7-22(21)28-31-33-34-32-28/h4-7,9-14,16,37H,2-3,8,15,17H2,1H3,(H,31,32,33,34)
• InChIKey: SHFHECIIQSTZQK-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 136.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	4.13
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-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(hydroxymethyl)-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-(hydroxymethyl)-1-oxidopyridin-1-ium-2-yl]methanone (CID 57378338) is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-1-oxidopyridin-1-ium-2-yl]methanone is CCCCc1nc(Cl)c(C(=O)c2ccc(CO)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-(hydroxymethyl)-1-oxidopyridin-1-ium-2-yl]methanone?

The InChIKey is SHFHECIIQSTZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O3/c1-2-3-8-24-30-27(29)25(26(38)23-14-11-19(17-37)16-36(23)39)35(24)15-18-9-12-20(13-10-18)21-6-4-5-7-22(21)28-31-33-34-32-28/h4-7,9-14,16,37H,2-3,8,15,17H2,1H3,(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-(hydroxymethyl)-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-(hydroxymethyl)-1-oxidopyridin-1-ium-2-yl]methanone has a molecular weight of 544.02 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 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-(hydroxymethyl)-1-oxidopyridin-1-ium-2-yl]methanone is sourced from PubChem (CID 57378338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).