bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid

C60H48Cl2N8O18 — CID 173296694

About bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid

bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid (PubChem CID 173296694) has the molecular formula C60H48Cl2N8O18 and a molecular weight of 1239.99 g/mol. Its IUPAC name is bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid.

Molecular Properties

• Compound Name: bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid
• PubChem CID: 173296694
• Molecular Formula: C60H48Cl2N8O18
• Molecular Weight: 1239.99 g/mol
• Exact Mass: 1238.25
• IUPAC Name: bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid
• SMILES: Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cnc(N)c3C(=O)O)ccc21.Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cnc(N)c3C(=O)O)ccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/2C27H21ClN4O3.3C2H2O4/c2*1-31-22-12-9-18(13-21(22)20(14-23(31)33)16-5-3-2-4-6-16)24(17-7-10-19(28)11-8-17)32-15-30-26(29)25(32)27(34)35;3*3-1(4)2(5)6/h2*2-15,24H,29H2,1H3,(H,34,35);3*(H,3,4)(H,5,6)
• InChIKey: VKTPUOCAQGBPAC-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 430.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1239.99
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid?

The IUPAC name of bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid (CID 173296694) is bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid.

What is the SMILES notation for bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid?

The canonical SMILES for bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid is Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cnc(N)c3C(=O)O)ccc21.Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cnc(N)c3C(=O)O)ccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.

What is the InChIKey of bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid?

The InChIKey is VKTPUOCAQGBPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H21ClN4O3.3C2H2O4/c2*1-31-22-12-9-18(13-21(22)20(14-23(31)33)16-5-3-2-4-6-16)24(17-7-10-19(28)11-8-17)32-15-30-26(29)25(32)27(34)35;3*3-1(4)2(5)6/h2*2-15,24H,29H2,1H3,(H,34,35);3*(H,3,4)(H,5,6).

What are the key properties of bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid?

bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid has a molecular weight of 1239.99 g/mol, XLogP of 7.41, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid is sourced from PubChem (CID 173296694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).