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

C33H35Br2N5O — CID 3052453

IUPACN-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide
SMILESCCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C33H33N5O.2BrH/c1-3-20-37-22-17-29(18-23-37)34-26-13-15-28(16-14-26)36-33(39)25-9-11-27(12-10-25)35-31-19-24-38(21-4-2)32-8-6-5-7-30(31)32;;/h5-19,22-24H,3-4,20-21H2,1-2H3,(H,36,39);2*1H
InChIKeyXXDTZXZJFIWWNC-UHFFFAOYSA-N
MW677.49 g/mol
LogP0.98
Rot. Bonds10

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

N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide (PubChem CID 3052453) has the molecular formula C33H35Br2N5O and a molecular weight of 677.49 g/mol. Its IUPAC name is N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide.

Molecular Properties

Compound NameN-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide
PubChem CID3052453
Molecular FormulaC33H35Br2N5O
Molecular Weight677.49 g/mol
Exact Mass675.12
IUPAC NameN-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide
SMILESCCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C33H33N5O.2BrH/c1-3-20-37-22-17-29(18-23-37)34-26-13-15-28(16-14-26)36-33(39)25-9-11-27(12-10-25)35-31-19-24-38(21-4-2)32-8-6-5-7-30(31)32;;/h5-19,22-24H,3-4,20-21H2,1-2H3,(H,36,39);2*1H
InChIKeyXXDTZXZJFIWWNC-UHFFFAOYSA-N
XLogP0.98
TPSA60.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.49
LogP ≤ 50.98
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-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide?
The IUPAC name of N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide (CID 3052453) is N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide.
What is the SMILES notation for N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide?
The canonical SMILES for N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide is CCC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide?
The InChIKey is XXDTZXZJFIWWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O.2BrH/c1-3-20-37-22-17-29(18-23-37)34-26-13-15-28(16-14-26)36-33(39)25-9-11-27(12-10-25)35-31-19-24-38(21-4-2)32-8-6-5-7-30(31)32;;/h5-19,22-24H,3-4,20-21H2,1-2H3,(H,36,39);2*1H.
What are the key properties of N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide?
N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide has a molecular weight of 677.49 g/mol, XLogP of 0.98, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide dibromide is sourced from PubChem (CID 3052453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).