sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid

C35H32N6NaO8S3+ — CID 119057695

About sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid

sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid (PubChem CID 119057695) has the molecular formula C35H32N6NaO8S3+ and a molecular weight of 783.87 g/mol. Its IUPAC name is sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid
• PubChem CID: 119057695
• Molecular Formula: C35H32N6NaO8S3+
• Molecular Weight: 783.87 g/mol
• Exact Mass: 783.13
• IUPAC Name: sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid
• SMILES: Cc1c(C#N)c(NCCc2ccccc2S(=O)(=O)O)nc(NCCc2ccccc2S(=O)(=O)O)c1/N=N/c1ccccc1S(=O)(=O)c1ccccc1.[Na+]
• InChI: InChI=1S/C35H32N6O8S3.Na/c1-24-28(23-36)34(37-21-19-25-11-5-8-16-30(25)51(44,45)46)39-35(38-22-20-26-12-6-9-17-31(26)52(47,48)49)33(24)41-40-29-15-7-10-18-32(29)50(42,43)27-13-3-2-4-14-27;/h2-18H,19-22H2,1H3,(H2,37,38,39)(H,44,45,46)(H,47,48,49);/q;+1/b41-40+
• InChIKey: ZVYMIZDKMDEAAN-MSWFXQITSA-N
• XLogP: 3.32
• TPSA: 228.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.87
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid?

The IUPAC name of sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid (CID 119057695) is sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid.

What is the SMILES notation for sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid?

The canonical SMILES for sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid is Cc1c(C#N)c(NCCc2ccccc2S(=O)(=O)O)nc(NCCc2ccccc2S(=O)(=O)O)c1/N=N/c1ccccc1S(=O)(=O)c1ccccc1.[Na+].

What is the InChIKey of sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid?

The InChIKey is ZVYMIZDKMDEAAN-MSWFXQITSA-N. The full InChI is InChI=1S/C35H32N6O8S3.Na/c1-24-28(23-36)34(37-21-19-25-11-5-8-16-30(25)51(44,45)46)39-35(38-22-20-26-12-6-9-17-31(26)52(47,48)49)33(24)41-40-29-15-7-10-18-32(29)50(42,43)27-13-3-2-4-14-27;/h2-18H,19-22H2,1H3,(H2,37,38,39)(H,44,45,46)(H,47,48,49);/q;+1/b41-40+;.

What are the key properties of sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid?

sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid has a molecular weight of 783.87 g/mol, XLogP of 3.32, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[2-[[3-[[2-(benzenesulfonyl)phenyl]diazenyl]-5-cyano-4-methyl-6-[2-(2-sulfophenyl)ethylamino]-2-pyridinyl]amino]ethyl]benzenesulfonic acid is sourced from PubChem (CID 119057695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).