trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate

C34H23N8Na3O11S3 — CID 102058862

About trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate

trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate (PubChem CID 102058862) has the molecular formula C34H23N8Na3O11S3 and a molecular weight of 884.77 g/mol. Its IUPAC name is trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate.

Molecular Properties

• Compound Name: trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate
• PubChem CID: 102058862
• Molecular Formula: C34H23N8Na3O11S3
• Molecular Weight: 884.77 g/mol
• Exact Mass: 884.03
• IUPAC Name: trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate
• SMILES: Nc1c(/N=N/c2ccc(Nc3ccc(/N=N/c4ccc([O-])cc4)cc3)c(S(=O)(=O)[O-])c2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c([O-])c12.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H26N8O11S3.3Na/c35-31-30-19(17-29(56(51,52)53)33(34(30)44)42-39-21-4-2-1-3-5-21)16-28(55(48,49)50)32(31)41-40-24-12-15-26(27(18-24)54(45,46)47)36-20-6-8-22(9-7-20)37-38-23-10-13-25(43)14-11-23;;;/h1-18,36,43-44H,35H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b38-37+,41-40+,42-39+
• InChIKey: LOUUSPRSIYVVCL-IDTREWDTSA-K
• XLogP: -2.03
• TPSA: 324.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.77
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate?

The IUPAC name of trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate (CID 102058862) is trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate.

What is the SMILES notation for trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate?

The canonical SMILES for trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate is Nc1c(/N=N/c2ccc(Nc3ccc(/N=N/c4ccc([O-])cc4)cc3)c(S(=O)(=O)[O-])c2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c([O-])c12.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate?

The InChIKey is LOUUSPRSIYVVCL-IDTREWDTSA-K. The full InChI is InChI=1S/C34H26N8O11S3.3Na/c35-31-30-19(17-29(56(51,52)53)33(34(30)44)42-39-21-4-2-1-3-5-21)16-28(55(48,49)50)32(31)41-40-24-12-15-26(27(18-24)54(45,46)47)36-20-6-8-22(9-7-20)37-38-23-10-13-25(43)14-11-23;;;/h1-18,36,43-44H,35H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b38-37+,41-40+,42-39+;;;.

What are the key properties of trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate?

trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate has a molecular weight of 884.77 g/mol, XLogP of -2.03, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate is sourced from PubChem (CID 102058862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).