disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C30H24N6Na2O8S2 — CID 170844443

IUPACdisodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(N/N=C(\C=N/[O-])c2ccccc2)ccc1/C=C/c1ccc(N/N=C(\C=N/[O-])c2ccccc2)cc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C30H26N6O8S2.2Na/c37-31-19-27(21-7-3-1-4-8-21)35-33-25-15-13-23(29(17-25)45(39,40)41)11-12-24-14-16-26(18-30(24)46(42,43)44)34-36-28(20-32-38)22-9-5-2-6-10-22;;/h1-20,33-34,37-38H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b12-11+,31-19-,32-20-,35-27+,36-28+;;
InChIKeyAXGOIJDXBQDUEA-YFSSYGHDSA-L
MW706.67 g/mol
LogP-0.87
Rot. Bonds12

About disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 170844443) has the molecular formula C30H24N6Na2O8S2 and a molecular weight of 706.67 g/mol. Its IUPAC name is disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namedisodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID170844443
Molecular FormulaC30H24N6Na2O8S2
Molecular Weight706.67 g/mol
Exact Mass706.09
IUPAC Namedisodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(N/N=C(\C=N/[O-])c2ccccc2)ccc1/C=C/c1ccc(N/N=C(\C=N/[O-])c2ccccc2)cc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C30H26N6O8S2.2Na/c37-31-19-27(21-7-3-1-4-8-21)35-33-25-15-13-23(29(17-25)45(39,40)41)11-12-24-14-16-26(18-30(24)46(42,43)44)34-36-28(20-32-38)22-9-5-2-6-10-22;;/h1-20,33-34,37-38H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b12-11+,31-19-,32-20-,35-27+,36-28+;;
InChIKeyAXGOIJDXBQDUEA-YFSSYGHDSA-L
XLogP-0.87
TPSA228.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.67
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 170844443) is disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(N/N=C(\C=N/[O-])c2ccccc2)ccc1/C=C/c1ccc(N/N=C(\C=N/[O-])c2ccccc2)cc1S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is AXGOIJDXBQDUEA-YFSSYGHDSA-L. The full InChI is InChI=1S/C30H26N6O8S2.2Na/c37-31-19-27(21-7-3-1-4-8-21)35-33-25-15-13-23(29(17-25)45(39,40)41)11-12-24-14-16-26(18-30(24)46(42,43)44)34-36-28(20-32-38)22-9-5-2-6-10-22;;/h1-20,33-34,37-38H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b12-11+,31-19-,32-20-,35-27+,36-28+;;.
What are the key properties of disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 706.67 g/mol, XLogP of -0.87, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[(2Z)-2-oxidoimino-1-phenylethylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 170844443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).