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

C43H41N5O7S2 — CID 90669892

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

bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide (PubChem CID 90669892) has the molecular formula C43H41N5O7S2 and a molecular weight of 803.96 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide
• PubChem CID: 90669892
• Molecular Formula: C43H41N5O7S2
• Molecular Weight: 803.96 g/mol
• Exact Mass: 803.24
• IUPAC Name: bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide
• SMILES: C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C29H25N5O.2C7H8O3S/c1-33-18-15-25(16-19-33)30-22-9-7-21(8-10-22)29(35)32-24-13-11-23(12-14-24)31-27-17-20-34(2)28-6-4-3-5-26(27)28;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-20H,1-2H3,(H,32,35);2*2-5H,1H3,(H,8,9,10)
• InChIKey: FWTLAKRSDXBSQM-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 175.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.96
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide (CID 90669892) is bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide.

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

The canonical SMILES for bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide is C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

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

The InChIKey is FWTLAKRSDXBSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O.2C7H8O3S/c1-33-18-15-25(16-19-33)30-22-9-7-21(8-10-22)29(35)32-24-13-11-23(12-14-24)31-27-17-20-34(2)28-6-4-3-5-26(27)28;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-20H,1-2H3,(H,32,35);2*2-5H,1H3,(H,8,9,10).

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

bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide has a molecular weight of 803.96 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-methylbenzenesulfonate);4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 90669892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).