N-[4-[(6-amino-8-methoxy-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)

C44H44N6O8S2 — CID 3052461

About N-[4-[(6-amino-8-methoxy-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)

N-[4-[(6-amino-8-methoxy-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 3052461) has the molecular formula C44H44N6O8S2 and a molecular weight of 849.00 g/mol. Its IUPAC name is N-[4-[(6-amino-8-methoxy-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-[(6-amino-8-methoxy-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
• PubChem CID: 3052461
• Molecular Formula: C44H44N6O8S2
• Molecular Weight: 849.00 g/mol
• Exact Mass: 848.27
• IUPAC Name: N-[4-[(6-amino-8-methoxy-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
• SMILES: COc1cc(N)cc2c(Nc3ccc(NC(=O)c4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c12.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C30H28N6O2.2C7H8O3S/c1-35-15-12-25(13-16-35)32-22-6-4-20(5-7-22)30(37)34-24-10-8-23(9-11-24)33-27-14-17-36(2)29-26(27)18-21(31)19-28(29)38-3;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-19H,31H2,1-3H3,(H,34,37);2*2-5H,1H3,(H,8,9,10)
• InChIKey: AGUUQVDHLWBLJS-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 210.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.00
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-[(6-amino-8-methoxy-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-[(6-amino-8-methoxy-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) (CID 3052461) is N-[4-[(6-amino-8-methoxy-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-[(6-amino-8-methoxy-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-[(6-amino-8-methoxy-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate) is COc1cc(N)cc2c(Nc3ccc(NC(=O)c4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc[n+](C)c12.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of N-[4-[(6-amino-8-methoxy-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?

The InChIKey is AGUUQVDHLWBLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2.2C7H8O3S/c1-35-15-12-25(13-16-35)32-22-6-4-20(5-7-22)30(37)34-24-10-8-23(9-11-24)33-27-14-17-36(2)29-26(27)18-21(31)19-28(29)38-3;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-19H,31H2,1-3H3,(H,34,37);2*2-5H,1H3,(H,8,9,10).

What are the key properties of N-[4-[(6-amino-8-methoxy-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)?

N-[4-[(6-amino-8-methoxy-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 849.00 g/mol, XLogP of 6.62, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6-amino-8-methoxy-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 3052461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).