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

C28H28N8O21S7 — CID 89366241

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

2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (PubChem CID 89366241) has the molecular formula C28H28N8O21S7 and a molecular weight of 1037.04 g/mol. Its IUPAC name is 2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
• PubChem CID: 89366241
• Molecular Formula: C28H28N8O21S7
• Molecular Weight: 1037.04 g/mol
• Exact Mass: 1035.94
• IUPAC Name: 2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
• SMILES: Nc1c(/N=N/c2ccccc2S(=O)(=O)O)cc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2S(=O)(=O)O)c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O
• InChI: InChI=1S/C28H28N8O21S7/c29-26-21(34-31-18-3-1-2-4-23(18)60(41,42)43)15-22(35-32-19-7-5-16(13-24(19)61(44,45)46)58(37,38)11-9-56-63(50,51)52)27(30)28(26)36-33-20-8-6-17(14-25(20)62(47,48)49)59(39,40)12-10-57-64(53,54)55/h1-8,13-15H,9-12,29-30H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b34-31+,35-32+,36-33+
• InChIKey: QDVCOWKHPFOGIA-JCLOTSFOSA-N
• XLogP: 3.02
• TPSA: 484.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.04
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?

The IUPAC name of 2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (CID 89366241) is 2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[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-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?

The canonical SMILES for 2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is Nc1c(/N=N/c2ccccc2S(=O)(=O)O)cc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2S(=O)(=O)O)c(N)c1/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-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?

The InChIKey is QDVCOWKHPFOGIA-JCLOTSFOSA-N. The full InChI is InChI=1S/C28H28N8O21S7/c29-26-21(34-31-18-3-1-2-4-23(18)60(41,42)43)15-22(35-32-19-7-5-16(13-24(19)61(44,45)46)58(37,38)11-9-56-63(50,51)52)27(30)28(26)36-33-20-8-6-17(14-25(20)62(47,48)49)59(39,40)12-10-57-64(53,54)55/h1-8,13-15H,9-12,29-30H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b34-31+,35-32+,36-33+.

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

2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid has a molecular weight of 1037.04 g/mol, XLogP of 3.02, 19 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is sourced from PubChem (CID 89366241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).