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

C28H18N8O14S2 — CID 11980048

IUPAC(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
SMILESO=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(S(=O)(=O)O)=Cc2ccc(N/N=c3\c(=O)cc/c(=N/Nc4cc(S(=O)(=O)O)cc([N+](=O)[O-])c4O)c3=O)cc21
InChIInChI=1S/C28H18N8O14S2/c37-22-8-7-19(31-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44)28(40)24(22)33-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-29-14-3-5-16(6-4-14)35(41)42/h1-12,29-30,32,39H,(H,45,46,47)(H,48,49,50)/b31-19-,33-24+,34-25-
InChIKeyJCILESQDDDIPTF-NGADQHTESA-N
MW754.63 g/mol
LogP0.80
Rot. Bonds10

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

(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid (PubChem CID 11980048) has the molecular formula C28H18N8O14S2 and a molecular weight of 754.63 g/mol. Its IUPAC name is (3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
PubChem CID11980048
Molecular FormulaC28H18N8O14S2
Molecular Weight754.63 g/mol
Exact Mass754.04
IUPAC Name(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
SMILESO=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(S(=O)(=O)O)=Cc2ccc(N/N=c3\c(=O)cc/c(=N/Nc4cc(S(=O)(=O)O)cc([N+](=O)[O-])c4O)c3=O)cc21
InChIInChI=1S/C28H18N8O14S2/c37-22-8-7-19(31-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44)28(40)24(22)33-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-29-14-3-5-16(6-4-14)35(41)42/h1-12,29-30,32,39H,(H,45,46,47)(H,48,49,50)/b31-19-,33-24+,34-25-
InChIKeyJCILESQDDDIPTF-NGADQHTESA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?
The IUPAC name of (3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid (CID 11980048) is (3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid.
What is the SMILES notation for (3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?
The canonical SMILES for (3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid is O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(S(=O)(=O)O)=Cc2ccc(N/N=c3\c(=O)cc/c(=N/Nc4cc(S(=O)(=O)O)cc([N+](=O)[O-])c4O)c3=O)cc21.
What is the InChIKey of (3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?
The InChIKey is JCILESQDDDIPTF-NGADQHTESA-N. The full InChI is InChI=1S/C28H18N8O14S2/c37-22-8-7-19(31-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44)28(40)24(22)33-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-29-14-3-5-16(6-4-14)35(41)42/h1-12,29-30,32,39H,(H,45,46,47)(H,48,49,50)/b31-19-,33-24+,34-25-.
What are the key properties of (3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?
(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic 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)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid is sourced from PubChem (CID 11980048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).