2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid

C22H24N6O18S6 — CID 89366361

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

2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (PubChem CID 89366361) has the molecular formula C22H24N6O18S6 and a molecular weight of 852.86 g/mol. Its IUPAC name is 2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
• PubChem CID: 89366361
• Molecular Formula: C22H24N6O18S6
• Molecular Weight: 852.86 g/mol
• Exact Mass: 851.95
• IUPAC Name: 2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
• SMILES: Nc1cc(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O
• InChI: InChI=1S/C22H24N6O18S6/c23-15-11-16(24)20(28-26-18-4-2-14(10-22(18)50(36,37)38)48(31,32)8-6-46-52(42,43)44)12-19(15)27-25-17-3-1-13(9-21(17)49(33,34)35)47(29,30)7-5-45-51(39,40)41/h1-4,9-12H,5-8,23-24H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b27-25+,28-26+
• InChIKey: DRJZCVXXNGSUJP-NBHCHVEOSA-N
• XLogP: 1.36
• TPSA: 405.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.86
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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 2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?

The IUPAC name of 2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (CID 89366361) is 2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.

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

The canonical SMILES for 2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is Nc1cc(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.

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

The InChIKey is DRJZCVXXNGSUJP-NBHCHVEOSA-N. The full InChI is InChI=1S/C22H24N6O18S6/c23-15-11-16(24)20(28-26-18-4-2-14(10-22(18)50(36,37)38)48(31,32)8-6-46-52(42,43)44)12-19(15)27-25-17-3-1-13(9-21(17)49(33,34)35)47(29,30)7-5-45-51(39,40)41/h1-4,9-12H,5-8,23-24H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b27-25+,28-26+.

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

2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid has a molecular weight of 852.86 g/mol, XLogP of 1.36, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is sourced from PubChem (CID 89366361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).