N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)

C45H44N6O8S2 — CID 86215583

About N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)

N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 86215583) has the molecular formula C45H44N6O8S2 and a molecular weight of 861.01 g/mol. Its IUPAC name is N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate).

Molecular Properties

• Compound Name: N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
• PubChem CID: 86215583
• Molecular Formula: C45H44N6O8S2
• Molecular Weight: 861.01 g/mol
• Exact Mass: 860.27
• IUPAC Name: N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
• SMILES: CC(=O)Nc1ccc2c(Nc3ccc(NC(=O)c4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C31H28N6O2.2C7H8O3S/c1-21(38)32-27-12-13-28-29(16-19-37(3)30(28)20-27)34-24-8-10-25(11-9-24)35-31(39)22-4-6-23(7-5-22)33-26-14-17-36(2)18-15-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-20H,1-3H3,(H2,32,34,35,38,39);2*2-5H,1H3,(H,8,9,10)
• InChIKey: NEAQKVHGPHWQTP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 204.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.01
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?

The IUPAC name of N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) (CID 86215583) is N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate).

What is the SMILES notation for N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?

The canonical SMILES for N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) is CC(=O)Nc1ccc2c(Nc3ccc(NC(=O)c4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?

The InChIKey is NEAQKVHGPHWQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2.2C7H8O3S/c1-21(38)32-27-12-13-28-29(16-19-37(3)30(28)20-27)34-24-8-10-25(11-9-24)35-31(39)22-4-6-23(7-5-22)33-26-14-17-36(2)18-15-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-20H,1-3H3,(H2,32,34,35,38,39);2*2-5H,1H3,(H,8,9,10).

What are the key properties of N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?

N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) has a molecular weight of 861.01 g/mol, XLogP of 6.98, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 86215583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).