(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid

C28H20N4O14S2 — CID 6474414

IUPAC(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESO=C1C=C(O)/C(=N\Nc2ccc(/C=C/c3ccc(N/N=C4/C(O)=CC(=O)C=C4C(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C(C(=O)O)=C1
InChIInChI=1S/C28H20N4O14S2/c33-17-9-19(27(37)38)25(21(35)11-17)31-29-15-5-3-13(23(7-15)47(41,42)43)1-2-14-4-6-16(8-24(14)48(44,45)46)30-32-26-20(28(39)40)10-18(34)12-22(26)36/h1-12,29-30,35-36H,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)/b2-1+,31-25-,32-26+
InChIKeyOYZYQPNEFXSLIM-YMOBLXCZSA-N
MW700.62 g/mol
LogP1.96
Rot. Bonds10

About (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid

(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 6474414) has the molecular formula C28H20N4O14S2 and a molecular weight of 700.62 g/mol. Its IUPAC name is (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID6474414
Molecular FormulaC28H20N4O14S2
Molecular Weight700.62 g/mol
Exact Mass700.04
IUPAC Name(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESO=C1C=C(O)/C(=N\Nc2ccc(/C=C/c3ccc(N/N=C4/C(O)=CC(=O)C=C4C(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C(C(=O)O)=C1
InChIInChI=1S/C28H20N4O14S2/c33-17-9-19(27(37)38)25(21(35)11-17)31-29-15-5-3-13(23(7-15)47(41,42)43)1-2-14-4-6-16(8-24(14)48(44,45)46)30-32-26-20(28(39)40)10-18(34)12-22(26)36/h1-12,29-30,35-36H,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)/b2-1+,31-25-,32-26+
InChIKeyOYZYQPNEFXSLIM-YMOBLXCZSA-N
XLogP1.96
TPSA306.72 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.62
LogP ≤ 51.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 6474414) is (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid is O=C1C=C(O)/C(=N\Nc2ccc(/C=C/c3ccc(N/N=C4/C(O)=CC(=O)C=C4C(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C(C(=O)O)=C1.
What is the InChIKey of (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is OYZYQPNEFXSLIM-YMOBLXCZSA-N. The full InChI is InChI=1S/C28H20N4O14S2/c33-17-9-19(27(37)38)25(21(35)11-17)31-29-15-5-3-13(23(7-15)47(41,42)43)1-2-14-4-6-16(8-24(14)48(44,45)46)30-32-26-20(28(39)40)10-18(34)12-22(26)36/h1-12,29-30,35-36H,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)/b2-1+,31-25-,32-26+.
What are the key properties of (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid?
(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 700.62 g/mol, XLogP of 1.96, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 6474414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).