4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide

C29H28I2N6O — CID 3052457

IUPAC4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5c(N)cccc45)cc3)cc2)cc1.[I-].[I-]
InChIInChI=1S/C29H26N6O.2HI/c1-34-17-14-24(15-18-34)31-21-10-12-23(13-11-21)33-29(36)20-6-8-22(9-7-20)32-27-16-19-35(2)28-25(27)4-3-5-26(28)30;;/h3-19H,30H2,1-2H3,(H,33,36);2*1H
InChIKeyDZYRQRNXLUIQFC-UHFFFAOYSA-N
MW730.39 g/mol
LogP-1.18
Rot. Bonds6

About 4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide

4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide (PubChem CID 3052457) has the molecular formula C29H28I2N6O and a molecular weight of 730.39 g/mol. Its IUPAC name is 4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide.

Molecular Properties

Compound Name4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide
PubChem CID3052457
Molecular FormulaC29H28I2N6O
Molecular Weight730.39 g/mol
Exact Mass730.04
IUPAC Name4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5c(N)cccc45)cc3)cc2)cc1.[I-].[I-]
InChIInChI=1S/C29H26N6O.2HI/c1-34-17-14-24(15-18-34)31-21-10-12-23(13-11-21)33-29(36)20-6-8-22(9-7-20)32-27-16-19-35(2)28-25(27)4-3-5-26(28)30;;/h3-19H,30H2,1-2H3,(H,33,36);2*1H
InChIKeyDZYRQRNXLUIQFC-UHFFFAOYSA-N
XLogP-1.18
TPSA86.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.39
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide?
The IUPAC name of 4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide (CID 3052457) is 4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide.
What is the SMILES notation for 4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide?
The canonical SMILES for 4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide is C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5c(N)cccc45)cc3)cc2)cc1.[I-].[I-].
What is the InChIKey of 4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide?
The InChIKey is DZYRQRNXLUIQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O.2HI/c1-34-17-14-24(15-18-34)31-21-10-12-23(13-11-21)33-29(36)20-6-8-22(9-7-20)32-27-16-19-35(2)28-25(27)4-3-5-26(28)30;;/h3-19H,30H2,1-2H3,(H,33,36);2*1H.
What are the key properties of 4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide?
4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide has a molecular weight of 730.39 g/mol, XLogP of -1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide is sourced from PubChem (CID 3052457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).