trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate

C36H21N6Na3O9S — CID 136735980

About trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate

trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate (PubChem CID 136735980) has the molecular formula C36H21N6Na3O9S and a molecular weight of 782.63 g/mol. Its IUPAC name is trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate.

Molecular Properties

• Compound Name: trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
• PubChem CID: 136735980
• Molecular Formula: C36H21N6Na3O9S
• Molecular Weight: 782.63 g/mol
• Exact Mass: 782.08
• IUPAC Name: trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
• SMILES: O=C([O-])c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(/N=N/c5ccc([O-])c(C(=O)O)c5)c5cc(S(=O)(=O)O)ccc45)cc3)cc2)ccc1[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C36H24N6O9S.3Na/c43-33-15-9-24(17-29(33)35(45)46)39-37-22-5-1-20(2-6-22)21-3-7-23(8-4-21)38-41-31-13-14-32(28-19-26(52(49,50)51)11-12-27(28)31)42-40-25-10-16-34(44)30(18-25)36(47)48;;;/h1-19,43-44H,(H,45,46)(H,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-37+,41-38+,42-40+
• InChIKey: MUWXFTFIPYDMGT-OOFWKBIBSA-K
• XLogP: -1.78
• TPSA: 252.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.63
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate?

The IUPAC name of trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate (CID 136735980) is trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate.

What is the SMILES notation for trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate?

The canonical SMILES for trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate is O=C([O-])c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(/N=N/c5ccc([O-])c(C(=O)O)c5)c5cc(S(=O)(=O)O)ccc45)cc3)cc2)ccc1[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate?

The InChIKey is MUWXFTFIPYDMGT-OOFWKBIBSA-K. The full InChI is InChI=1S/C36H24N6O9S.3Na/c43-33-15-9-24(17-29(33)35(45)46)39-37-22-5-1-20(2-6-22)21-3-7-23(8-4-21)38-41-31-13-14-32(28-19-26(52(49,50)51)11-12-27(28)31)42-40-25-10-16-34(44)30(18-25)36(47)48;;;/h1-19,43-44H,(H,45,46)(H,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-37+,41-38+,42-40+;;;.

What are the key properties of trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate?

trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate has a molecular weight of 782.63 g/mol, XLogP of -1.78, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate is sourced from PubChem (CID 136735980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).