disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C28H22N4Na2O8S2 — CID 135570583

IUPACdisodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCc1cc(O)ccc1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3ccc(O)cc3C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C28H24N4O8S2.2Na/c1-17-13-23(33)9-11-25(17)31-29-21-7-5-19(27(15-21)41(35,36)37)3-4-20-6-8-22(16-28(20)42(38,39)40)30-32-26-12-10-24(34)14-18(26)2;;/h3-16,33-34H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b4-3+,31-29+,32-30+;;
InChIKeyXEDIAADXGXSTIR-IGBNDLBVSA-L
MW652.62 g/mol
LogP0.53
Rot. Bonds8

About disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 135570583) has the molecular formula C28H22N4Na2O8S2 and a molecular weight of 652.62 g/mol. Its IUPAC name is disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID135570583
Molecular FormulaC28H22N4Na2O8S2
Molecular Weight652.62 g/mol
Exact Mass652.07
IUPAC Namedisodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCc1cc(O)ccc1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3ccc(O)cc3C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C28H24N4O8S2.2Na/c1-17-13-23(33)9-11-25(17)31-29-21-7-5-19(27(15-21)41(35,36)37)3-4-20-6-8-22(16-28(20)42(38,39)40)30-32-26-12-10-24(34)14-18(26)2;;/h3-16,33-34H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b4-3+,31-29+,32-30+;;
InChIKeyXEDIAADXGXSTIR-IGBNDLBVSA-L
XLogP0.53
TPSA204.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.62
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 517203
disodium;5-hydroxy-2-[2-(4-hydroxy-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 139911100
hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 138395883
hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
CID 100952539
5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135422240
tetrasodium;5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate
CID 102532596
5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate
CID 146870314
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate
CID 54608078
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate
CID 135571041
CID 131884354
CID 131884354

Frequently Asked Questions

What is the IUPAC name of disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 135570583) is disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate is Cc1cc(O)ccc1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3ccc(O)cc3C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is XEDIAADXGXSTIR-IGBNDLBVSA-L. The full InChI is InChI=1S/C28H24N4O8S2.2Na/c1-17-13-23(33)9-11-25(17)31-29-21-7-5-19(27(15-21)41(35,36)37)3-4-20-6-8-22(16-28(20)42(38,39)40)30-32-26-12-10-24(34)14-18(26)2;;/h3-16,33-34H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b4-3+,31-29+,32-30+;;.
What are the key properties of disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 652.62 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 135570583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).