1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine

C19H16ClN6O4+ — CID 5169736

IUPAC1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine
SMILESNc1cc[n+](CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15ClN6O4/c20-14-3-1-13(2-4-14)18(12-24-9-7-15(21)8-10-24)23-22-17-6-5-16(25(27)28)11-19(17)26(29)30/h1-11,21-22H,12H2/p+1
InChIKeyOFPCTGWJYHGHLD-UHFFFAOYSA-O
MW427.83 g/mol
LogP3.54
Rot. Bonds7

About 1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine

1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine (PubChem CID 5169736) has the molecular formula C19H16ClN6O4+ and a molecular weight of 427.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine
PubChem CID5169736
Molecular FormulaC19H16ClN6O4+
Molecular Weight427.83 g/mol
Exact Mass427.09
IUPAC Name1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine
SMILESNc1cc[n+](CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15ClN6O4/c20-14-3-1-13(2-4-14)18(12-24-9-7-15(21)8-10-24)23-22-17-6-5-16(25(27)28)11-19(17)26(29)30/h1-11,21-22H,12H2/p+1
InChIKeyOFPCTGWJYHGHLD-UHFFFAOYSA-O
XLogP3.54
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.83
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
CID 45045292
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
N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline
CID 98550245
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
(2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid
CID 6108032
1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide
CID 131665374
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
4-[(2Z)-2-[1-(4-chlorophenyl)propylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 7959566

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine (CID 5169736) is 1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine is Nc1cc[n+](CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine?
The InChIKey is OFPCTGWJYHGHLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15ClN6O4/c20-14-3-1-13(2-4-14)18(12-24-9-7-15(21)8-10-24)23-22-17-6-5-16(25(27)28)11-19(17)26(29)30/h1-11,21-22H,12H2/p+1.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine?
1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine has a molecular weight of 427.83 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine is sourced from PubChem (CID 5169736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).