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

C22H24N6O15S5 — CID 89366408

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

2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (PubChem CID 89366408) has the molecular formula C22H24N6O15S5 and a molecular weight of 772.80 g/mol. Its IUPAC name is 2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
• PubChem CID: 89366408
• Molecular Formula: C22H24N6O15S5
• Molecular Weight: 772.80 g/mol
• Exact Mass: 771.99
• IUPAC Name: 2-[[2,4-diamino-5-[[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)cc1
• InChI: InChI=1S/C22H24N6O15S5/c23-17-12-18(24)21(13-20(17)27-25-14-1-3-15(4-2-14)44(29,30)9-7-42-47(36,37)38)28-26-19-6-5-16(11-22(19)46(33,34)35)45(31,32)10-8-43-48(39,40)41/h1-6,11-13H,7-10,23-24H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)/b27-25+,28-26+
• InChIKey: LINGMACQEQWAQQ-NBHCHVEOSA-N
• XLogP: 2.11
• TPSA: 351.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.80
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of 2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (CID 89366408) is 2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.

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

The canonical SMILES for 2-[[2,4-diamino-5-[[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)cc1.

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

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

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

2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid has a molecular weight of 772.80 g/mol, XLogP of 2.11, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is sourced from PubChem (CID 89366408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).