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

C28H16N8Na2O14S2 — CID 71306705

IUPACdisodium;(3E)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
SMILESO=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])cc(N/N=c3\ccc(=O)/c(=N/Nc4cc([N+](=O)[O-])ccc4O)c3=O)c21.[Na+].[Na+]
InChIInChI=1S/C28H18N8O14S2.2Na/c37-21-7-5-16(36(43)44)11-19(21)31-33-25-22(38)8-6-18(27(25)39)30-32-20-12-17(51(45,46)47)9-13-10-23(52(48,49)50)26(28(40)24(13)20)34-29-14-1-3-15(4-2-14)35(41)42;;/h1-12,29,31-32,37H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b30-18+,33-25-,34-26-;;
InChIKeyQKJCSWHWJMGJIX-PSLIFHAISA-L
MW798.59 g/mol
LogP-5.88
Rot. Bonds10

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

disodium;(3E)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate (PubChem CID 71306705) has the molecular formula C28H16N8Na2O14S2 and a molecular weight of 798.59 g/mol. Its IUPAC name is disodium;(3E)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;(3E)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
PubChem CID71306705
Molecular FormulaC28H16N8Na2O14S2
Molecular Weight798.59 g/mol
Exact Mass798.00
IUPAC Namedisodium;(3E)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
SMILESO=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])cc(N/N=c3\ccc(=O)/c(=N/Nc4cc([N+](=O)[O-])ccc4O)c3=O)c21.[Na+].[Na+]
InChIInChI=1S/C28H18N8O14S2.2Na/c37-21-7-5-16(36(43)44)11-19(21)31-33-25-22(38)8-6-18(27(25)39)30-32-20-12-17(51(45,46)47)9-13-10-23(52(48,49)50)26(28(40)24(13)20)34-29-14-1-3-15(4-2-14)35(41)42;;/h1-12,29,31-32,37H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b30-18+,33-25-,34-26-;;
InChIKeyQKJCSWHWJMGJIX-PSLIFHAISA-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)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?
The IUPAC name of disodium;(3E)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate (CID 71306705) is disodium;(3E)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;(3E)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?
The canonical SMILES for disodium;(3E)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate is O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])cc(N/N=c3\ccc(=O)/c(=N/Nc4cc([N+](=O)[O-])ccc4O)c3=O)c21.[Na+].[Na+].
What is the InChIKey of disodium;(3E)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?
The InChIKey is QKJCSWHWJMGJIX-PSLIFHAISA-L. The full InChI is InChI=1S/C28H18N8O14S2.2Na/c37-21-7-5-16(36(43)44)11-19(21)31-33-25-22(38)8-6-18(27(25)39)30-32-20-12-17(51(45,46)47)9-13-10-23(52(48,49)50)26(28(40)24(13)20)34-29-14-1-3-15(4-2-14)35(41)42;;/h1-12,29,31-32,37H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b30-18+,33-25-,34-26-;;.
What are the key properties of disodium;(3E)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?
disodium;(3E)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate 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)-5-[(2E)-2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate is sourced from PubChem (CID 71306705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).