(2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene

C20H17N6O6+ — CID 90979558

IUPAC(2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene
SMILESCc1cc[n+](CC(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H17N6O6/c1-14-8-10-23(11-9-14)13-19(15-2-4-16(5-3-15)24(27)28)22-21-18-7-6-17(25(29)30)12-20(18)26(31)32/h2-12,19H,13H2,1H3/q+1/b22-21+
InChIKeySLCYHKZVOYDEDS-QURGRASLSA-N
MW437.39 g/mol
LogP4.53
Rot. Bonds8

About (2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene

(2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene (PubChem CID 90979558) has the molecular formula C20H17N6O6+ and a molecular weight of 437.39 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene
PubChem CID90979558
Molecular FormulaC20H17N6O6+
Molecular Weight437.39 g/mol
Exact Mass437.12
IUPAC Name(2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene
SMILESCc1cc[n+](CC(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H17N6O6/c1-14-8-10-23(11-9-14)13-19(15-2-4-16(5-3-15)24(27)28)22-21-18-7-6-17(25(29)30)12-20(18)26(31)32/h2-12,19H,13H2,1H3/q+1/b22-21+
InChIKeySLCYHKZVOYDEDS-QURGRASLSA-N
XLogP4.53
TPSA158.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate
CID 90476065
methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate
CID 91435409
4-[(2,4-dinitrophenyl)diazenyl]-2,6-dimethylphenol
CID 136728959
2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium
CID 139124088
(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol
CID 852058
1-ethyl-4-(4-nitrophenyl)pyridin-1-ium
CID 142406755
2-(2,4-dinitrophenyl)iminopropanoic acid
CID 71372052
1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide
CID 15269419
1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
CID 11058408
(2,4-dinitrophenyl)-(2-methylbut-3-en-2-yl)diazene
CID 15129640
3-[(2,4-dinitrophenyl)diazenyl]-4,7-dimethyl-1H-indol-2-ol
CID 171982731
ethanol;1-methyl-4-nitrobenzene
CID 91088173

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene?
The IUPAC name of (2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene (CID 90979558) is (2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene.
What is the SMILES notation for (2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene?
The canonical SMILES for (2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene is Cc1cc[n+](CC(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene?
The InChIKey is SLCYHKZVOYDEDS-QURGRASLSA-N. The full InChI is InChI=1S/C20H17N6O6/c1-14-8-10-23(11-9-14)13-19(15-2-4-16(5-3-15)24(27)28)22-21-18-7-6-17(25(29)30)12-20(18)26(31)32/h2-12,19H,13H2,1H3/q+1/b22-21+.
What are the key properties of (2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene?
(2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene has a molecular weight of 437.39 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene is sourced from PubChem (CID 90979558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).