2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid

C22H24N6O15S5 — CID 21028671

About 2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid

2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 21028671) has the molecular formula C22H24N6O15S5 and a molecular weight of 772.80 g/mol. Its IUPAC name is 2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 21028671
• Molecular Formula: C22H24N6O15S5
• Molecular Weight: 772.80 g/mol
• Exact Mass: 771.99
• IUPAC Name: 2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(S(=O)(=O)CCOSOOO)cc2)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
• InChI: InChI=1S/C22H24N6O15S5/c23-20-18(27-25-14-1-5-16(6-2-14)45(30,31)11-9-40-44-43-42-29)13-19(47(34,35)36)21(24)22(20)28-26-15-3-7-17(8-4-15)46(32,33)12-10-41-48(37,38)39/h1-8,13,29H,9-12,23-24H2,(H,34,35,36)(H,37,38,39)/b27-25+,28-26+
• InChIKey: VBJKPSRVDMTFET-NBHCHVEOSA-N
• XLogP: 3.30
• TPSA: 335.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.80
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid (CID 21028671) is 2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid is Nc1c(/N=N/c2ccc(S(=O)(=O)CCOSOOO)cc2)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.

What is the InChIKey of 2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is VBJKPSRVDMTFET-NBHCHVEOSA-N. The full InChI is InChI=1S/C22H24N6O15S5/c23-20-18(27-25-14-1-5-16(6-2-14)45(30,31)11-9-40-44-43-42-29)13-19(47(34,35)36)21(24)22(20)28-26-15-3-7-17(8-4-15)46(32,33)12-10-41-48(37,38)39/h1-8,13,29H,9-12,23-24H2,(H,34,35,36)(H,37,38,39)/b27-25+,28-26+.

What are the key properties of 2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid?

2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 772.80 g/mol, XLogP of 3.30, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 21028671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).