[(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium

C29H27ClN5O2+ — CID 142082504

About [(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium

[(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium (PubChem CID 142082504) has the molecular formula C29H27ClN5O2+ and a molecular weight of 513.02 g/mol. Its IUPAC name is [(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium
• PubChem CID: 142082504
• Molecular Formula: C29H27ClN5O2+
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.18
• IUPAC Name: [(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium
• SMILES: CO/N=C/c1cccc(-c2cc(=O)n(C)c3ccc(C([NH3+])(c4ccc(Cl)cc4)c4cncn4C)cc23)c1
• InChI: InChI=1S/C29H26ClN5O2/c1-34-18-32-17-27(34)29(31,21-7-10-23(30)11-8-21)22-9-12-26-25(14-22)24(15-28(36)35(26)2)20-6-4-5-19(13-20)16-33-37-3/h4-18H,31H2,1-3H3/p+1/b33-16+
• InChIKey: GQAZCTCKSTTZRN-MHDJOFBISA-O
• XLogP: 4.11
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium?

The IUPAC name of [(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium (CID 142082504) is [(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium.

What is the SMILES notation for [(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium?

The canonical SMILES for [(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium is CO/N=C/c1cccc(-c2cc(=O)n(C)c3ccc(C([NH3+])(c4ccc(Cl)cc4)c4cncn4C)cc23)c1.

What is the InChIKey of [(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium?

The InChIKey is GQAZCTCKSTTZRN-MHDJOFBISA-O. The full InChI is InChI=1S/C29H26ClN5O2/c1-34-18-32-17-27(34)29(31,21-7-10-23(30)11-8-21)22-9-12-26-25(14-22)24(15-28(36)35(26)2)20-6-4-5-19(13-20)16-33-37-3/h4-18H,31H2,1-3H3/p+1/b33-16+.

What are the key properties of [(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium?

[(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium has a molecular weight of 513.02 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium is sourced from PubChem (CID 142082504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).