(3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid

C28H18N8O14S2 — CID 11980042

IUPAC(3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid
SMILESO=C1/C(=N\Nc2cc([N+](=O)[O-])ccc2O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(N/N=c3\ccc(=O)/c(=N/Nc4ccc([N+](=O)[O-])cc4)c3=O)c21
InChIInChI=1S/C28H18N8O14S2/c37-21-7-5-16(36(43)44)11-19(21)31-34-26-23(52(48,49)50)10-13-9-17(51(45,46)47)12-20(24(13)28(26)40)32-30-18-6-8-22(38)25(27(18)39)33-29-14-1-3-15(4-2-14)35(41)42/h1-12,29,31-32,37H,(H,45,46,47)(H,48,49,50)/b30-18+,33-25-,34-26-
InChIKeyBCFGWWOEPZJKHO-GMAKAAGRSA-N
MW754.63 g/mol
LogP0.80
Rot. Bonds10

About (3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid

(3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid (PubChem CID 11980042) has the molecular formula C28H18N8O14S2 and a molecular weight of 754.63 g/mol. Its IUPAC name is (3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name(3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid
PubChem CID11980042
Molecular FormulaC28H18N8O14S2
Molecular Weight754.63 g/mol
Exact Mass754.04
IUPAC Name(3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid
SMILESO=C1/C(=N\Nc2cc([N+](=O)[O-])ccc2O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(N/N=c3\ccc(=O)/c(=N/Nc4ccc([N+](=O)[O-])cc4)c3=O)c21
InChIInChI=1S/C28H18N8O14S2/c37-21-7-5-16(36(43)44)11-19(21)31-34-26-23(52(48,49)50)10-13-9-17(51(45,46)47)12-20(24(13)28(26)40)32-30-18-6-8-22(38)25(27(18)39)33-29-14-1-3-15(4-2-14)35(41)42/h1-12,29,31-32,37H,(H,45,46,47)(H,48,49,50)/b30-18+,33-25-,34-26-
InChIKeyBCFGWWOEPZJKHO-GMAKAAGRSA-N
XLogP0.80
TPSA339.63 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.63
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid?
The IUPAC name of (3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid (CID 11980042) is (3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid.
What is the SMILES notation for (3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid?
The canonical SMILES for (3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid is O=C1/C(=N\Nc2cc([N+](=O)[O-])ccc2O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(N/N=c3\ccc(=O)/c(=N/Nc4ccc([N+](=O)[O-])cc4)c3=O)c21.
What is the InChIKey of (3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid?
The InChIKey is BCFGWWOEPZJKHO-GMAKAAGRSA-N. The full InChI is InChI=1S/C28H18N8O14S2/c37-21-7-5-16(36(43)44)11-19(21)31-34-26-23(52(48,49)50)10-13-9-17(51(45,46)47)12-20(24(13)28(26)40)32-30-18-6-8-22(38)25(27(18)39)33-29-14-1-3-15(4-2-14)35(41)42/h1-12,29,31-32,37H,(H,45,46,47)(H,48,49,50)/b30-18+,33-25-,34-26-.
What are the key properties of (3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid?
(3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 754.63 g/mol, XLogP of 0.80, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-5-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 11980042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).