N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide

C29H29I2N7O — CID 12998849

IUPACN-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2N)cc1.[I-].[I-]
InChIInChI=1S/C29H27N7O.2HI/c1-35-14-11-22(12-15-35)33-27-9-8-23(18-25(27)31)34-29(37)19-3-6-21(7-4-19)32-26-13-16-36(2)28-10-5-20(30)17-24(26)28;;/h3-18H,30-31H2,1-2H3,(H,34,37);2*1H
InChIKeyVOKVDIFGZZJGCE-UHFFFAOYSA-N
MW745.41 g/mol
LogP-1.60
Rot. Bonds6

About N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide

N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide (PubChem CID 12998849) has the molecular formula C29H29I2N7O and a molecular weight of 745.41 g/mol. Its IUPAC name is N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide.

Molecular Properties

Compound NameN-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide
PubChem CID12998849
Molecular FormulaC29H29I2N7O
Molecular Weight745.41 g/mol
Exact Mass745.05
IUPAC NameN-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2N)cc1.[I-].[I-]
InChIInChI=1S/C29H27N7O.2HI/c1-35-14-11-22(12-15-35)33-27-9-8-23(18-25(27)31)34-29(37)19-3-6-21(7-4-19)32-26-13-16-36(2)28-10-5-20(30)17-24(26)28;;/h3-18H,30-31H2,1-2H3,(H,34,37);2*1H
InChIKeyVOKVDIFGZZJGCE-UHFFFAOYSA-N
XLogP-1.60
TPSA112.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.41
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

Analyze N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide?
The IUPAC name of N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide (CID 12998849) is N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide.
What is the SMILES notation for N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide?
The canonical SMILES for N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide is C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2N)cc1.[I-].[I-].
What is the InChIKey of N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide?
The InChIKey is VOKVDIFGZZJGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O.2HI/c1-35-14-11-22(12-15-35)33-27-9-8-23(18-25(27)31)34-29(37)19-3-6-21(7-4-19)32-26-13-16-36(2)28-10-5-20(30)17-24(26)28;;/h3-18H,30-31H2,1-2H3,(H,34,37);2*1H.
What are the key properties of N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide?
N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-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 N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide is sourced from PubChem (CID 12998849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).