2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide

C23H18BrN6O6+ — CID 126960733

IUPAC2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide
SMILESBr.O=[N+]([O-])c1cccc(/C(C[n+]2cccc3ccccc32)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C23H17N6O6.BrH/c30-27(31)18-8-3-6-17(13-18)21(15-26-12-4-7-16-5-1-2-9-22(16)26)25-24-20-11-10-19(28(32)33)14-23(20)29(34)35;/h1-14,24H,15H2;1H/q+1;/b25-21+;
InChIKeyCZROXEAUXQQWHK-JMFMGIQESA-N
MW554.34 g/mol
LogP4.95
Rot. Bonds8

About 2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide

2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide (PubChem CID 126960733) has the molecular formula C23H18BrN6O6+ and a molecular weight of 554.34 g/mol. Its IUPAC name is 2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide.

Molecular Properties

Compound Name2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide
PubChem CID126960733
Molecular FormulaC23H18BrN6O6+
Molecular Weight554.34 g/mol
Exact Mass553.05
IUPAC Name2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide
SMILESBr.O=[N+]([O-])c1cccc(/C(C[n+]2cccc3ccccc32)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C23H17N6O6.BrH/c30-27(31)18-8-3-6-17(13-18)21(15-26-12-4-7-16-5-1-2-9-22(16)26)25-24-20-11-10-19(28(32)33)14-23(20)29(34)35;/h1-14,24H,15H2;1H/q+1;/b25-21+;
InChIKeyCZROXEAUXQQWHK-JMFMGIQESA-N
XLogP4.95
TPSA157.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.34
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline
CID 98550245
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
N-[(E)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 45045290
N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 6048573
N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
CID 6090370
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide?
The IUPAC name of 2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide (CID 126960733) is 2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide.
What is the SMILES notation for 2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide?
The canonical SMILES for 2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide is Br.O=[N+]([O-])c1cccc(/C(C[n+]2cccc3ccccc32)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide?
The InChIKey is CZROXEAUXQQWHK-JMFMGIQESA-N. The full InChI is InChI=1S/C23H17N6O6.BrH/c30-27(31)18-8-3-6-17(13-18)21(15-26-12-4-7-16-5-1-2-9-22(16)26)25-24-20-11-10-19(28(32)33)14-23(20)29(34)35;/h1-14,24H,15H2;1H/q+1;/b25-21+;.
What are the key properties of 2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide?
2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide has a molecular weight of 554.34 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide is sourced from PubChem (CID 126960733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).