4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide

C33H36Br2N6O — CID 3052455

IUPAC4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide
SMILESCCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccc(N)cc45)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C33H34N6O.2BrH/c1-3-18-38-20-15-29(16-21-38)35-26-10-12-28(13-11-26)37-33(40)24-5-8-27(9-6-24)36-31-17-22-39(19-4-2)32-14-7-25(34)23-30(31)32;;/h5-17,20-23H,3-4,18-19,34H2,1-2H3,(H,37,40);2*1H
InChIKeyWLRXSJNTLPRVFB-UHFFFAOYSA-N
MW692.50 g/mol
LogP0.56
Rot. Bonds10

About 4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide

4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide (PubChem CID 3052455) has the molecular formula C33H36Br2N6O and a molecular weight of 692.50 g/mol. Its IUPAC name is 4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide.

Molecular Properties

Compound Name4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide
PubChem CID3052455
Molecular FormulaC33H36Br2N6O
Molecular Weight692.50 g/mol
Exact Mass690.13
IUPAC Name4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide
SMILESCCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccc(N)cc45)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C33H34N6O.2BrH/c1-3-18-38-20-15-29(16-21-38)35-26-10-12-28(13-11-26)37-33(40)24-5-8-27(9-6-24)36-31-17-22-39(19-4-2)32-14-7-25(34)23-30(31)32;;/h5-17,20-23H,3-4,18-19,34H2,1-2H3,(H,37,40);2*1H
InChIKeyWLRXSJNTLPRVFB-UHFFFAOYSA-N
XLogP0.56
TPSA86.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.50
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide?
The IUPAC name of 4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide (CID 3052455) is 4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide.
What is the SMILES notation for 4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide?
The canonical SMILES for 4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide is CCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccc(N)cc45)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide?
The InChIKey is WLRXSJNTLPRVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O.2BrH/c1-3-18-38-20-15-29(16-21-38)35-26-10-12-28(13-11-26)37-33(40)24-5-8-27(9-6-24)36-31-17-22-39(19-4-2)32-14-7-25(34)23-30(31)32;;/h5-17,20-23H,3-4,18-19,34H2,1-2H3,(H,37,40);2*1H.
What are the key properties of 4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide?
4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide has a molecular weight of 692.50 g/mol, XLogP of 0.56, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide is sourced from PubChem (CID 3052455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).