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

C43H40N4O7S2 — CID 21151525

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

bis(4-methylbenzenesulfonate);N-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide (PubChem CID 21151525) has the molecular formula C43H40N4O7S2 and a molecular weight of 788.95 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);N-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: bis(4-methylbenzenesulfonate);N-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide
• PubChem CID: 21151525
• Molecular Formula: C43H40N4O7S2
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.23
• IUPAC Name: bis(4-methylbenzenesulfonate);N-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide
• SMILES: C[n+]1ccc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C29H24N4O.2C7H8O3S/c1-32-18-15-22(16-19-32)21-7-11-25(12-8-21)31-29(34)23-9-13-24(14-10-23)30-27-17-20-33(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;2*2-5H,1H3,(H,8,9,10)
• InChIKey: IZHBEJUKMBGCIQ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 163.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	6.95
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-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide?

The IUPAC name of bis(4-methylbenzenesulfonate);N-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide (CID 21151525) is bis(4-methylbenzenesulfonate);N-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide.

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

The canonical SMILES for bis(4-methylbenzenesulfonate);N-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide is C[n+]1ccc(-c2ccc(NC(=O)c3ccc(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);N-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide?

The InChIKey is IZHBEJUKMBGCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O.2C7H8O3S/c1-32-18-15-22(16-19-32)21-7-11-25(12-8-21)31-29(34)23-9-13-24(14-10-23)30-27-17-20-33(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;2*2-5H,1H3,(H,8,9,10).

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

bis(4-methylbenzenesulfonate);N-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide has a molecular weight of 788.95 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-methylbenzenesulfonate);N-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide is sourced from PubChem (CID 21151525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).