N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide

C35H39Br2N5O — CID 3052454

IUPACN-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide
SMILESCCCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCCC)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C35H37N5O.2BrH/c1-3-5-22-39-24-19-31(20-25-39)36-28-15-17-30(18-16-28)38-35(41)27-11-13-29(14-12-27)37-33-21-26-40(23-6-4-2)34-10-8-7-9-32(33)34;;/h7-21,24-26H,3-6,22-23H2,1-2H3,(H,38,41);2*1H
InChIKeyJNAUUACMTFIAJP-UHFFFAOYSA-N
MW705.54 g/mol
LogP1.76
Rot. Bonds12

About N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide

N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide (PubChem CID 3052454) has the molecular formula C35H39Br2N5O and a molecular weight of 705.54 g/mol. Its IUPAC name is N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide.

Molecular Properties

Compound NameN-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide
PubChem CID3052454
Molecular FormulaC35H39Br2N5O
Molecular Weight705.54 g/mol
Exact Mass703.15
IUPAC NameN-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide
SMILESCCCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCCC)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C35H37N5O.2BrH/c1-3-5-22-39-24-19-31(20-25-39)36-28-15-17-30(18-16-28)38-35(41)27-11-13-29(14-12-27)37-33-21-26-40(23-6-4-2)34-10-8-7-9-32(33)34;;/h7-21,24-26H,3-6,22-23H2,1-2H3,(H,38,41);2*1H
InChIKeyJNAUUACMTFIAJP-UHFFFAOYSA-N
XLogP1.76
TPSA60.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.54
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide?
The IUPAC name of N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide (CID 3052454) is N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide.
What is the SMILES notation for N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide?
The canonical SMILES for N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide is CCCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCCC)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide?
The InChIKey is JNAUUACMTFIAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O.2BrH/c1-3-5-22-39-24-19-31(20-25-39)36-28-15-17-30(18-16-28)38-35(41)27-11-13-29(14-12-27)37-33-21-26-40(23-6-4-2)34-10-8-7-9-32(33)34;;/h7-21,24-26H,3-6,22-23H2,1-2H3,(H,38,41);2*1H.
What are the key properties of N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide?
N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide has a molecular weight of 705.54 g/mol, XLogP of 1.76, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide dibromide is sourced from PubChem (CID 3052454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).