6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide

C32H35ClN8O3 — CID 22914887

About 6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide

6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 22914887) has the molecular formula C32H35ClN8O3 and a molecular weight of 615.14 g/mol. Its IUPAC name is 6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide
• PubChem CID: 22914887
• Molecular Formula: C32H35ClN8O3
• Molecular Weight: 615.14 g/mol
• Exact Mass: 614.25
• IUPAC Name: 6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide
• SMILES: CCCCc1nc(Cl)c(C(O)c2cccc(C(=O)N(CC)CC)[n+]2[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H35ClN8O3/c1-4-7-15-27-34-30(33)28(29(42)25-13-10-14-26(41(25)44)32(43)39(5-2)6-3)40(27)20-21-16-18-22(19-17-21)23-11-8-9-12-24(23)31-35-37-38-36-31/h8-14,16-19,29,42H,4-7,15,20H2,1-3H3,(H,35,36,37,38)
• InChIKey: KFZGFHLDCMINJN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 139.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.14
LogP ≤ 5	4.97
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 6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide?

The IUPAC name of 6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide (CID 22914887) is 6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide.

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

The canonical SMILES for 6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide is CCCCc1nc(Cl)c(C(O)c2cccc(C(=O)N(CC)CC)[n+]2[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide?

The InChIKey is KFZGFHLDCMINJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O3/c1-4-7-15-27-34-30(33)28(29(42)25-13-10-14-26(41(25)44)32(43)39(5-2)6-3)40(27)20-21-16-18-22(19-17-21)23-11-8-9-12-24(23)31-35-37-38-36-31/h8-14,16-19,29,42H,4-7,15,20H2,1-3H3,(H,35,36,37,38).

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

6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 615.14 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-hydroxymethyl]-N,N-diethyl-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 22914887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).