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

C21H19ClN5O4+ — CID 6090370

IUPACN-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-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)c(C)c1
InChIInChI=1S/C21H19ClN5O4/c1-14-9-10-25(15(2)11-14)13-20(16-3-5-17(22)6-4-16)24-23-19-8-7-18(26(28)29)12-21(19)27(30)31/h3-12,23H,13H2,1-2H3/q+1/b24-20+
InChIKeyDBPJUKLLFBXBHQ-HIXSDJFHSA-N
MW440.87 g/mol
LogP4.58
Rot. Bonds7

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

N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline (PubChem CID 6090370) has the molecular formula C21H19ClN5O4+ and a molecular weight of 440.87 g/mol. Its IUPAC name is N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
PubChem CID6090370
Molecular FormulaC21H19ClN5O4+
Molecular Weight440.87 g/mol
Exact Mass440.11
IUPAC NameN-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-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)c(C)c1
InChIInChI=1S/C21H19ClN5O4/c1-14-9-10-25(15(2)11-14)13-20(16-3-5-17(22)6-4-16)24-23-19-8-7-18(26(28)29)12-21(19)27(30)31/h3-12,23H,13H2,1-2H3/q+1/b24-20+
InChIKeyDBPJUKLLFBXBHQ-HIXSDJFHSA-N
XLogP4.58
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 54.58
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-(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
1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine
CID 5169736
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
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
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
[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate
CID 3618074
2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide
CID 126960733
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline (CID 6090370) is N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-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)c(C)c1.
What is the InChIKey of N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline?
The InChIKey is DBPJUKLLFBXBHQ-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H19ClN5O4/c1-14-9-10-25(15(2)11-14)13-20(16-3-5-17(22)6-4-16)24-23-19-8-7-18(26(28)29)12-21(19)27(30)31/h3-12,23H,13H2,1-2H3/q+1/b24-20+.
What are the key properties of N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline?
N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline has a molecular weight of 440.87 g/mol, XLogP of 4.58, 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-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 6090370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).