2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide

C29H29I2N7O — CID 3040967

About 2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide

2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide (PubChem CID 3040967) has the molecular formula C29H29I2N7O and a molecular weight of 745.41 g/mol. Its IUPAC name is 2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide.

Molecular Properties

• Compound Name: 2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide
• PubChem CID: 3040967
• Molecular Formula: C29H29I2N7O
• Molecular Weight: 745.41 g/mol
• Exact Mass: 745.05
• IUPAC Name: 2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide
• SMILES: C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3N)cc2N)cc1.[I-].[I-]
• InChI: InChI=1S/C29H27N7O.2HI/c1-35-14-11-19(12-15-35)32-27-10-8-21(18-25(27)31)34-29(37)22-9-7-20(17-24(22)30)33-26-13-16-36(2)28-6-4-3-5-23(26)28;;/h3-18H,31H2,1-2H3,(H3,30,34,37);2*1H
• InChIKey: NSSVPBWJDHZSEA-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 112.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.41
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide?

The IUPAC name of 2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide (CID 3040967) is 2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide.

What is the SMILES notation for 2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide?

The canonical SMILES for 2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide is C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3N)cc2N)cc1.[I-].[I-].

What is the InChIKey of 2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide?

The InChIKey is NSSVPBWJDHZSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O.2HI/c1-35-14-11-19(12-15-35)32-27-10-8-21(18-25(27)31)34-29(37)22-9-7-20(17-24(22)30)33-26-13-16-36(2)28-6-4-3-5-23(26)28;;/h3-18H,31H2,1-2H3,(H3,30,34,37);2*1H.

What are the key properties of 2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide?

2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide has a molecular weight of 745.41 g/mol, XLogP of -1.60, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide is sourced from PubChem (CID 3040967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).