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

C31H31BrClN7O3 — CID 22914907

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

(6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone (PubChem CID 22914907) has the molecular formula C31H31BrClN7O3 and a molecular weight of 664.99 g/mol. Its IUPAC name is (6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone.

Molecular Properties

• Compound Name: (6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone
• PubChem CID: 22914907
• Molecular Formula: C31H31BrClN7O3
• Molecular Weight: 664.99 g/mol
• Exact Mass: 663.14
• IUPAC Name: (6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone
• SMILES: CCCCc1nc(Cl)c(C(=O)c2cccc(Br)[n+]2[O-])n1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1
• InChI: InChI=1S/C31H31BrClN7O3/c1-4-6-14-27-34-30(33)28(29(41)25-12-9-13-26(32)40(25)42)38(27)19-21-15-17-22(18-16-21)23-10-7-8-11-24(23)31-35-36-37-39(31)20(3)43-5-2/h7-13,15-18,20H,4-6,14,19H2,1-3H3
• InChIKey: GOJFSCBEZBDDBW-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 114.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.99
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 (6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone?

The IUPAC name of (6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone (CID 22914907) is (6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone.

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

The canonical SMILES for (6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone is CCCCc1nc(Cl)c(C(=O)c2cccc(Br)[n+]2[O-])n1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1.

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

The InChIKey is GOJFSCBEZBDDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrClN7O3/c1-4-6-14-27-34-30(33)28(29(41)25-12-9-13-26(32)40(25)42)38(27)19-21-15-17-22(18-16-21)23-10-7-8-11-24(23)31-35-36-37-39(31)20(3)43-5-2/h7-13,15-18,20H,4-6,14,19H2,1-3H3.

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

(6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone has a molecular weight of 664.99 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone is sourced from PubChem (CID 22914907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).