disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate

C28H16N8Na2O14S2 — CID 11980047

IUPACdisodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate
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.[Na+].[Na+]
InChIInChI=1S/C28H18N8O14S2.2Na/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);;/q;2*+1/p-2/b31-19-,33-24+,34-25-;;
InChIKeyGVZNEKADIOVKRR-JASOWERHSA-L
MW798.59 g/mol
LogP-5.88
Rot. Bonds10

About disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate

disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate (PubChem CID 11980047) has the molecular formula C28H16N8Na2O14S2 and a molecular weight of 798.59 g/mol. Its IUPAC name is disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate
PubChem CID11980047
Molecular FormulaC28H16N8Na2O14S2
Molecular Weight798.59 g/mol
Exact Mass798.00
IUPAC Namedisodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate
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.[Na+].[Na+]
InChIInChI=1S/C28H18N8O14S2.2Na/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);;/q;2*+1/p-2/b31-19-,33-24+,34-25-;;
InChIKeyGVZNEKADIOVKRR-JASOWERHSA-L
XLogP-5.88
TPSA345.29 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.59
LogP ≤ 5-5.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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 disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
The IUPAC name of disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate (CID 11980047) is disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate.
What is the SMILES notation for disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
The canonical SMILES for disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate 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.[Na+].[Na+].
What is the InChIKey of disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
The InChIKey is GVZNEKADIOVKRR-JASOWERHSA-L. The full InChI is InChI=1S/C28H18N8O14S2.2Na/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);;/q;2*+1/p-2/b31-19-,33-24+,34-25-;;.
What are the key properties of disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate has a molecular weight of 798.59 g/mol, XLogP of -5.88, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3E)-6-[(2E)-2-[(5Z)-5-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate is sourced from PubChem (CID 11980047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).