SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE

C18H12N6NaO9S — CID 126959950

IUPAC—
SMILESO=[N+]([O-])c1ccc(Nc2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1.[Na]
InChIInChI=1S/C18H12N6O9S.Na/c25-22(26)13-4-8-15(18(10-13)24(29)30)19-12-3-7-16(17(9-12)23(27)28)21-20-11-1-5-14(6-2-11)34(31,32)33;/h1-10,19H,(H,31,32,33);/b21-20+;
InChIKeyPWASGJXQLSMOSR-ANVLNOONSA-N
MW511.38 g/mol
LogP4.44
Rot. Bonds8

About SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE

SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE (PubChem CID 126959950) has the molecular formula C18H12N6NaO9S and a molecular weight of 511.38 g/mol.

Molecular Properties

Compound NameSODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE
PubChem CID126959950
Molecular FormulaC18H12N6NaO9S
Molecular Weight511.38 g/mol
Exact Mass511.03
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(Nc2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1.[Na]
InChIInChI=1S/C18H12N6O9S.Na/c25-22(26)13-4-8-15(18(10-13)24(29)30)19-12-3-7-16(17(9-12)23(27)28)21-20-11-1-5-14(6-2-11)34(31,32)33;/h1-10,19H,(H,31,32,33);/b21-20+;
InChIKeyPWASGJXQLSMOSR-ANVLNOONSA-N
XLogP4.44
TPSA220.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.38
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dinitrophenyl)diazenyl]-2,6-dimethylphenol
CID 136728959
2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
CID 88722805
4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363378
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 137140608
(2,4-dinitrophenyl)-(4-fluoro-3-nitrophenyl)diazene
CID 102292228
4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
CID 23470647
4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid
CID 23314267
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
CID 131874611
CID 131874611
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
CID 45039106
trisodium;chromium(3+);2-[4-[[5-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2-hydroxy-3-[(4-nitrophenyl)diazenyl]-4-oxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;2-[4-[[5-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-4-oxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;hydron
CID 165360981

Frequently Asked Questions

What is the IUPAC name of SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE?
The IUPAC name of SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE (CID 126959950) is not available.
What is the SMILES notation for SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE?
The canonical SMILES for SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE is O=[N+]([O-])c1ccc(Nc2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1.[Na].
What is the InChIKey of SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE?
The InChIKey is PWASGJXQLSMOSR-ANVLNOONSA-N. The full InChI is InChI=1S/C18H12N6O9S.Na/c25-22(26)13-4-8-15(18(10-13)24(29)30)19-12-3-7-16(17(9-12)23(27)28)21-20-11-1-5-14(6-2-11)34(31,32)33;/h1-10,19H,(H,31,32,33);/b21-20+;.
What are the key properties of SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE?
SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE has a molecular weight of 511.38 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE is sourced from PubChem (CID 126959950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).