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

C60H50N4O8S2 — CID 90669835

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

bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-7-yl)-4-[4-[4-[4-[(1-methylquinolin-1-ium-7-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide (PubChem CID 90669835) has the molecular formula C60H50N4O8S2 and a molecular weight of 1019.21 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-7-yl)-4-[4-[4-[4-[(1-methylquinolin-1-ium-7-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide.

Molecular Properties

• Compound Name: bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-7-yl)-4-[4-[4-[4-[(1-methylquinolin-1-ium-7-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide
• PubChem CID: 90669835
• Molecular Formula: C60H50N4O8S2
• Molecular Weight: 1019.21 g/mol
• Exact Mass: 1018.31
• IUPAC Name: bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-7-yl)-4-[4-[4-[4-[(1-methylquinolin-1-ium-7-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide
• SMILES: C[n+]1cccc2ccc(NC(=O)c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=O)Nc7ccc8ccc[n+](C)c8c7)cc6)cc5)cc4)cc3)cc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C46H34N4O2.2C7H8O3S/c1-49-27-3-5-37-23-25-41(29-43(37)49)47-45(51)39-19-15-35(16-20-39)33-11-7-31(8-12-33)32-9-13-34(14-10-32)36-17-21-40(22-18-36)46(52)48-42-26-24-38-6-4-28-50(2)44(38)30-42;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-30H,1-2H3;2*2-5H,1H3,(H,8,9,10)
• InChIKey: KIAGXPSALJZUOM-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 180.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.21
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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);N-(1-methylquinolin-1-ium-7-yl)-4-[4-[4-[4-[(1-methylquinolin-1-ium-7-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide?

The IUPAC name of bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-7-yl)-4-[4-[4-[4-[(1-methylquinolin-1-ium-7-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide (CID 90669835) is bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-7-yl)-4-[4-[4-[4-[(1-methylquinolin-1-ium-7-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide.

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

The canonical SMILES for bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-7-yl)-4-[4-[4-[4-[(1-methylquinolin-1-ium-7-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide is C[n+]1cccc2ccc(NC(=O)c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=O)Nc7ccc8ccc[n+](C)c8c7)cc6)cc5)cc4)cc3)cc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

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

The InChIKey is KIAGXPSALJZUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O2.2C7H8O3S/c1-49-27-3-5-37-23-25-41(29-43(37)49)47-45(51)39-19-15-35(16-20-39)33-11-7-31(8-12-33)32-9-13-34(14-10-32)36-17-21-40(22-18-36)46(52)48-42-26-24-38-6-4-28-50(2)44(38)30-42;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-30H,1-2H3;2*2-5H,1H3,(H,8,9,10).

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

bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-7-yl)-4-[4-[4-[4-[(1-methylquinolin-1-ium-7-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide has a molecular weight of 1019.21 g/mol, XLogP of 10.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-7-yl)-4-[4-[4-[4-[(1-methylquinolin-1-ium-7-yl)carbamoyl]phenyl]phenyl]phenyl]benzamide is sourced from PubChem (CID 90669835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).