2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide

C32H35I2N7O — CID 3040973

IUPAC2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide
SMILESCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc(C)[n+](CC)c5ccc(N)cc45)cc3N)cc2)cc1.[I-].[I-]
InChIInChI=1S/C32H33N7O.2HI/c1-4-38-16-14-25(15-17-38)35-23-7-9-24(10-8-23)37-32(40)27-12-11-26(20-29(27)34)36-30-18-21(3)39(5-2)31-13-6-22(33)19-28(30)31;;/h6-20H,4-5,33H2,1-3H3,(H3,34,37,40);2*1H
InChIKeyCVTBBHGQVIEULI-UHFFFAOYSA-N
MW787.49 g/mol
LogP-0.33
Rot. Bonds8

About 2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide

2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide (PubChem CID 3040973) has the molecular formula C32H35I2N7O and a molecular weight of 787.49 g/mol. Its IUPAC name is 2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide.

Molecular Properties

Compound Name2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide
PubChem CID3040973
Molecular FormulaC32H35I2N7O
Molecular Weight787.49 g/mol
Exact Mass787.10
IUPAC Name2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide
SMILESCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc(C)[n+](CC)c5ccc(N)cc45)cc3N)cc2)cc1.[I-].[I-]
InChIInChI=1S/C32H33N7O.2HI/c1-4-38-16-14-25(15-17-38)35-23-7-9-24(10-8-23)37-32(40)27-12-11-26(20-29(27)34)36-30-18-21(3)39(5-2)31-13-6-22(33)19-28(30)31;;/h6-20H,4-5,33H2,1-3H3,(H3,34,37,40);2*1H
InChIKeyCVTBBHGQVIEULI-UHFFFAOYSA-N
XLogP-0.33
TPSA112.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500787.49
LogP ≤ 5-0.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide?
The IUPAC name of 2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide (CID 3040973) is 2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide.
What is the SMILES notation for 2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide?
The canonical SMILES for 2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide is CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc(C)[n+](CC)c5ccc(N)cc45)cc3N)cc2)cc1.[I-].[I-].
What is the InChIKey of 2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide?
The InChIKey is CVTBBHGQVIEULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O.2HI/c1-4-38-16-14-25(15-17-38)35-23-7-9-24(10-8-23)37-32(40)27-12-11-26(20-29(27)34)36-30-18-21(3)39(5-2)31-13-6-22(33)19-28(30)31;;/h6-20H,4-5,33H2,1-3H3,(H3,34,37,40);2*1H.
What are the key properties of 2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide?
2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide has a molecular weight of 787.49 g/mol, XLogP of -0.33, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(6-amino-1-ethyl-2-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide diiodide is sourced from PubChem (CID 3040973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).