disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate

C34H30N6Na2O10S2 — CID 136595430

IUPACdisodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate
SMILESC/C(O)=C(/N=N/c1cc(S(=O)(=O)[O-])c(-c2cc(C)c(/N=N/C(C(=O)Nc3ccccc3)=C(\C)O)cc2S(=O)(=O)[O-])cc1C)C(=O)Nc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C34H32N6O10S2.2Na/c1-19-15-25(29(51(45,46)47)17-27(19)37-39-31(21(3)41)33(43)35-23-11-7-5-8-12-23)26-16-20(2)28(18-30(26)52(48,49)50)38-40-32(22(4)42)34(44)36-24-13-9-6-10-14-24;;/h5-18,41-42H,1-4H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b31-21-,32-22+,39-37+,40-38+;;
InChIKeyDZBKLQWLEWECJV-OFENOPELSA-L
MW792.76 g/mol
LogP0.81
Rot. Bonds11

About disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate

disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate (PubChem CID 136595430) has the molecular formula C34H30N6Na2O10S2 and a molecular weight of 792.76 g/mol. Its IUPAC name is disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate
PubChem CID136595430
Molecular FormulaC34H30N6Na2O10S2
Molecular Weight792.76 g/mol
Exact Mass792.13
IUPAC Namedisodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate
SMILESC/C(O)=C(/N=N/c1cc(S(=O)(=O)[O-])c(-c2cc(C)c(/N=N/C(C(=O)Nc3ccccc3)=C(\C)O)cc2S(=O)(=O)[O-])cc1C)C(=O)Nc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C34H32N6O10S2.2Na/c1-19-15-25(29(51(45,46)47)17-27(19)37-39-31(21(3)41)33(43)35-23-11-7-5-8-12-23)26-16-20(2)28(18-30(26)52(48,49)50)38-40-32(22(4)42)34(44)36-24-13-9-6-10-14-24;;/h5-18,41-42H,1-4H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b31-21-,32-22+,39-37+,40-38+;;
InChIKeyDZBKLQWLEWECJV-OFENOPELSA-L
XLogP0.81
TPSA262.50 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.76
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate with MolForge

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Related Compounds

sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol
CID 139174046
disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate
CID 136632993
(Z)-3-hydroxy-2-[(2-hydroxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 135941732
3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
CID 177442987
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid
CID 135597721
2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide
CID 58518783
[1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt
CID 156595455
sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 135735859
sodium;2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;chromium(3+)
CID 135850922
2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate
CID 170845298

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate?
The IUPAC name of disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate (CID 136595430) is disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate.
What is the SMILES notation for disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate?
The canonical SMILES for disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate is C/C(O)=C(/N=N/c1cc(S(=O)(=O)[O-])c(-c2cc(C)c(/N=N/C(C(=O)Nc3ccccc3)=C(\C)O)cc2S(=O)(=O)[O-])cc1C)C(=O)Nc1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate?
The InChIKey is DZBKLQWLEWECJV-OFENOPELSA-L. The full InChI is InChI=1S/C34H32N6O10S2.2Na/c1-19-15-25(29(51(45,46)47)17-27(19)37-39-31(21(3)41)33(43)35-23-11-7-5-8-12-23)26-16-20(2)28(18-30(26)52(48,49)50)38-40-32(22(4)42)34(44)36-24-13-9-6-10-14-24;;/h5-18,41-42H,1-4H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b31-21-,32-22+,39-37+,40-38+;;.
What are the key properties of disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate?
disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate has a molecular weight of 792.76 g/mol, XLogP of 0.81, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate is sourced from PubChem (CID 136595430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).