disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate

C28H16N8Na2O14S2 — CID 170847378

About disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate

disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate (PubChem CID 170847378) has the molecular formula C28H16N8Na2O14S2 and a molecular weight of 798.59 g/mol. Its IUPAC name is disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate.

Molecular Properties

• Compound Name: disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate
• PubChem CID: 170847378
• Molecular Formula: C28H16N8Na2O14S2
• Molecular Weight: 798.59 g/mol
• Exact Mass: 798.00
• IUPAC Name: disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate
• SMILES: O=C1/C(=N/Nc2cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c2[O-])C(S(=O)(=O)O)=Cc2ccc(N/N=c3/ccc(=O)/c(=N\Nc4ccc([N+](=O)[O-])cc4)c3=O)cc21.[Na+].[Na+]
• InChI: InChI=1S/C28H18N8O14S2.2Na/c37-22-8-7-19(28(40)24(22)33-29-14-3-5-16(6-4-14)35(41)42)31-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44;;/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+
• InChIKey: CULMILYMECMGHX-KNXQQHMISA-L
• XLogP: -6.17
• TPSA: 345.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.59
LogP ≤ 5	-6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate?

The IUPAC name of disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate (CID 170847378) is disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate.

What is the SMILES notation for disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate?

The canonical SMILES for disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate is O=C1/C(=N/Nc2cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c2[O-])C(S(=O)(=O)O)=Cc2ccc(N/N=c3/ccc(=O)/c(=N\Nc4ccc([N+](=O)[O-])cc4)c3=O)cc21.[Na+].[Na+].

What is the InChIKey of disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate?

The InChIKey is CULMILYMECMGHX-KNXQQHMISA-L. The full InChI is InChI=1S/C28H18N8O14S2.2Na/c37-22-8-7-19(28(40)24(22)33-29-14-3-5-16(6-4-14)35(41)42)31-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44;;/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;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate?

disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate has a molecular weight of 798.59 g/mol, XLogP of -6.17, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate is sourced from PubChem (CID 170847378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).