N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline

C19H15ClN5O4+ — CID 6048573

IUPACN-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C(\C[n+]2ccccc2)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15ClN5O4/c20-15-6-4-14(5-7-15)18(13-23-10-2-1-3-11-23)22-21-17-9-8-16(24(26)27)12-19(17)25(28)29/h1-12,21H,13H2/q+1/b22-18+
InChIKeyHATVDGBASMYWTH-RELWKKBWSA-N
MW412.81 g/mol
LogP3.96
Rot. Bonds7

About N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline

N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline (PubChem CID 6048573) has the molecular formula C19H15ClN5O4+ and a molecular weight of 412.81 g/mol. Its IUPAC name is N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
PubChem CID6048573
Molecular FormulaC19H15ClN5O4+
Molecular Weight412.81 g/mol
Exact Mass412.08
IUPAC NameN-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C(\C[n+]2ccccc2)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15ClN5O4/c20-15-6-4-14(5-7-15)18(13-23-10-2-1-3-11-23)22-21-17-9-8-16(24(26)27)12-19(17)25(28)29/h1-12,21H,13H2/q+1/b22-18+
InChIKeyHATVDGBASMYWTH-RELWKKBWSA-N
XLogP3.96
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 45045290
1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine
CID 5169736
N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
CID 45045292
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
(2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid
CID 6108032
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline (CID 6048573) is N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C(\C[n+]2ccccc2)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline?
The InChIKey is HATVDGBASMYWTH-RELWKKBWSA-N. The full InChI is InChI=1S/C19H15ClN5O4/c20-15-6-4-14(5-7-15)18(13-23-10-2-1-3-11-23)22-21-17-9-8-16(24(26)27)12-19(17)25(28)29/h1-12,21H,13H2/q+1/b22-18+.
What are the key properties of N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline?
N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline has a molecular weight of 412.81 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 6048573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).