4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide

C35H32Br2N6O — CID 3052459

IUPAC4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4c(-c5ccccc5)c[n+](C)c5ccc(N)cc45)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C35H30N6O.2BrH/c1-40-20-18-30(19-21-40)37-27-13-15-29(16-14-27)39-35(42)25-8-11-28(12-9-25)38-34-31-22-26(36)10-17-33(31)41(2)23-32(34)24-6-4-3-5-7-24;;/h3-23H,36H2,1-2H3,(H,39,42);2*1H
InChIKeyATKLYQDMPUXICM-UHFFFAOYSA-N
MW712.49 g/mol
LogP0.49
Rot. Bonds7

About 4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide

4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide (PubChem CID 3052459) has the molecular formula C35H32Br2N6O and a molecular weight of 712.49 g/mol. Its IUPAC name is 4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide.

Molecular Properties

Compound Name4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide
PubChem CID3052459
Molecular FormulaC35H32Br2N6O
Molecular Weight712.49 g/mol
Exact Mass710.10
IUPAC Name4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4c(-c5ccccc5)c[n+](C)c5ccc(N)cc45)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C35H30N6O.2BrH/c1-40-20-18-30(19-21-40)37-27-13-15-29(16-14-27)39-35(42)25-8-11-28(12-9-25)38-34-31-22-26(36)10-17-33(31)41(2)23-32(34)24-6-4-3-5-7-24;;/h3-23H,36H2,1-2H3,(H,39,42);2*1H
InChIKeyATKLYQDMPUXICM-UHFFFAOYSA-N
XLogP0.49
TPSA86.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.49
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide?
The IUPAC name of 4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide (CID 3052459) is 4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide.
What is the SMILES notation for 4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide?
The canonical SMILES for 4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide is C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4c(-c5ccccc5)c[n+](C)c5ccc(N)cc45)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide?
The InChIKey is ATKLYQDMPUXICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O.2BrH/c1-40-20-18-30(19-21-40)37-27-13-15-29(16-14-27)39-35(42)25-8-11-28(12-9-25)38-34-31-22-26(36)10-17-33(31)41(2)23-32(34)24-6-4-3-5-7-24;;/h3-23H,36H2,1-2H3,(H,39,42);2*1H.
What are the key properties of 4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide?
4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide has a molecular weight of 712.49 g/mol, XLogP of 0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1-methyl-3-phenylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide is sourced from PubChem (CID 3052459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).