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

C23H26N6O15S5 — CID 89366324

About 2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid

2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (PubChem CID 89366324) has the molecular formula C23H26N6O15S5 and a molecular weight of 786.82 g/mol. Its IUPAC name is 2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
• PubChem CID: 89366324
• Molecular Formula: C23H26N6O15S5
• Molecular Weight: 786.82 g/mol
• Exact Mass: 786.01
• IUPAC Name: 2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
• SMILES: CNc1cc(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O
• InChI: InChI=1S/C23H26N6O15S5/c1-25-21-13-18(24)20(28-26-15-2-4-16(5-3-15)45(30,31)10-8-43-48(37,38)39)14-22(21)29-27-19-7-6-17(12-23(19)47(34,35)36)46(32,33)11-9-44-49(40,41)42/h2-7,12-14,25H,8-11,24H2,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)/b28-26+,29-27+
• InChIKey: SHQXEZMUTPOKRP-TUUFZWAFSA-N
• XLogP: 2.57
• TPSA: 337.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.82
LogP ≤ 5	2.57
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-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?

The IUPAC name of 2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (CID 89366324) is 2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.

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

The canonical SMILES for 2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is CNc1cc(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.

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

The InChIKey is SHQXEZMUTPOKRP-TUUFZWAFSA-N. The full InChI is InChI=1S/C23H26N6O15S5/c1-25-21-13-18(24)20(28-26-15-2-4-16(5-3-15)45(30,31)10-8-43-48(37,38)39)14-22(21)29-27-19-7-6-17(12-23(19)47(34,35)36)46(32,33)11-9-44-49(40,41)42/h2-7,12-14,25H,8-11,24H2,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)/b28-26+,29-27+.

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

2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid has a molecular weight of 786.82 g/mol, XLogP of 2.57, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is sourced from PubChem (CID 89366324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).