trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate

C35H20ClN8Na3O12S2 — CID 136917439

About trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate

trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate (PubChem CID 136917439) has the molecular formula C35H20ClN8Na3O12S2 and a molecular weight of 913.15 g/mol. Its IUPAC name is trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate.

Molecular Properties

• Compound Name: trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate
• PubChem CID: 136917439
• Molecular Formula: C35H20ClN8Na3O12S2
• Molecular Weight: 913.15 g/mol
• Exact Mass: 912.00
• IUPAC Name: trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate
• SMILES: Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(S(=O)(=O)O)cc2c1C(=O)C(=NN=C1C=CC(=C3C=CC(=NNc4ccc([O-])c(C(=O)[O-])c4)C=C3)C=C1)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C35H23ClN8O12S2.3Na/c36-25-16-23(44(49)50)10-11-26(25)41-42-32-28(57(51,52)53)13-19-14-29(58(54,55)56)33(34(46)30(19)31(32)37)43-39-21-7-3-18(4-8-21)17-1-5-20(6-2-17)38-40-22-9-12-27(45)24(15-22)35(47)48;;;/h1-16,40,45H,37H2,(H,47,48)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3/b18-17-,38-20-,39-21+,42-41+,43-33?
• InChIKey: CIUUKNABXOPVRO-LCFVWQOVSA-K
• XLogP: -5.16
• TPSA: 334.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.15
LogP ≤ 5	-5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate?

The IUPAC name of trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate (CID 136917439) is trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate.

What is the SMILES notation for trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate?

The canonical SMILES for trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate is Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(S(=O)(=O)O)cc2c1C(=O)C(=NN=C1C=CC(=C3C=CC(=NNc4ccc([O-])c(C(=O)[O-])c4)C=C3)C=C1)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate?

The InChIKey is CIUUKNABXOPVRO-LCFVWQOVSA-K. The full InChI is InChI=1S/C35H23ClN8O12S2.3Na/c36-25-16-23(44(49)50)10-11-26(25)41-42-32-28(57(51,52)53)13-19-14-29(58(54,55)56)33(34(46)30(19)31(32)37)43-39-21-7-3-18(4-8-21)17-1-5-20(6-2-17)38-40-22-9-12-27(45)24(15-22)35(47)48;;;/h1-16,40,45H,37H2,(H,47,48)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3/b18-17-,38-20-,39-21+,42-41+,43-33?;;;.

What are the key properties of trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate?

trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate has a molecular weight of 913.15 g/mol, XLogP of -5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-[2-[4-[4-[[8-amino-7-[(2-chloro-4-nitrophenyl)diazenyl]-1-oxo-6-sulfo-3-sulfonatonaphthalen-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinyl]-2-oxidobenzoate is sourced from PubChem (CID 136917439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).