N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline

C20H17ClN5O4+ — CID 45045292

IUPACN-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
SMILESCc1cc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17ClN5O4/c1-14-8-10-24(11-9-14)13-19(15-2-4-16(21)5-3-15)23-22-18-7-6-17(25(27)28)12-20(18)26(29)30/h2-12,22H,13H2,1H3/q+1/b23-19-
InChIKeyUYKUHFTZRKMAQA-NMWGTECJSA-N
MW426.84 g/mol
LogP4.27
Rot. Bonds7

About N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline

N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline (PubChem CID 45045292) has the molecular formula C20H17ClN5O4+ and a molecular weight of 426.84 g/mol. Its IUPAC name is N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
PubChem CID45045292
Molecular FormulaC20H17ClN5O4+
Molecular Weight426.84 g/mol
Exact Mass426.10
IUPAC NameN-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
SMILESCc1cc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17ClN5O4/c1-14-8-10-24(11-9-14)13-19(15-2-4-16(21)5-3-15)23-22-18-7-6-17(25(27)28)12-20(18)26(29)30/h2-12,22H,13H2,1H3/q+1/b23-19-
InChIKeyUYKUHFTZRKMAQA-NMWGTECJSA-N
XLogP4.27
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 54.27
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

1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine
CID 5169736
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-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
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
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline (CID 45045292) is N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline is Cc1cc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline?
The InChIKey is UYKUHFTZRKMAQA-NMWGTECJSA-N. The full InChI is InChI=1S/C20H17ClN5O4/c1-14-8-10-24(11-9-14)13-19(15-2-4-16(21)5-3-15)23-22-18-7-6-17(25(27)28)12-20(18)26(29)30/h2-12,22H,13H2,1H3/q+1/b23-19-.
What are the key properties of N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline?
N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline has a molecular weight of 426.84 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 45045292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).