N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline

C20H17N6O6+ — CID 98550245

IUPACN-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline
SMILESCc1ccc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H17N6O6/c1-14-3-2-10-23(12-14)13-19(15-4-6-16(7-5-15)24(27)28)22-21-18-9-8-17(25(29)30)11-20(18)26(31)32/h2-12,21H,13H2,1H3/q+1/b22-19-
InChIKeyKUDZHCHKEMEYQN-QOCHGBHMSA-N
MW437.39 g/mol
LogP3.52
Rot. Bonds8

About N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline

N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline (PubChem CID 98550245) has the molecular formula C20H17N6O6+ and a molecular weight of 437.39 g/mol. Its IUPAC name is N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline
PubChem CID98550245
Molecular FormulaC20H17N6O6+
Molecular Weight437.39 g/mol
Exact Mass437.12
IUPAC NameN-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline
SMILESCc1ccc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H17N6O6/c1-14-3-2-10-23(12-14)13-19(15-4-6-16(7-5-15)24(27)28)22-21-18-9-8-17(25(29)30)11-20(18)26(31)32/h2-12,21H,13H2,1H3/q+1/b22-19-
InChIKeyKUDZHCHKEMEYQN-QOCHGBHMSA-N
XLogP3.52
TPSA157.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.52
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

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-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine
CID 5169736
2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 88819602
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
[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
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline (CID 98550245) is N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline is Cc1ccc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline?
The InChIKey is KUDZHCHKEMEYQN-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H17N6O6/c1-14-3-2-10-23(12-14)13-19(15-4-6-16(7-5-15)24(27)28)22-21-18-9-8-17(25(29)30)11-20(18)26(31)32/h2-12,21H,13H2,1H3/q+1/b22-19-.
What are the key properties of N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline?
N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline has a molecular weight of 437.39 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 98550245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).