tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate

C23H22N6Na4O18S6 — CID 59836847

About tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate

tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate (PubChem CID 59836847) has the molecular formula C23H22N6Na4O18S6 and a molecular weight of 954.81 g/mol. Its IUPAC name is tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
• PubChem CID: 59836847
• Molecular Formula: C23H22N6Na4O18S6
• Molecular Weight: 954.81 g/mol
• Exact Mass: 953.89
• IUPAC Name: tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
• SMILES: Nc1c(S(=O)(=O)[O-])cc(/N=N/c2ccc(S(=O)(=O)CCOSOO[O-])cc2)c(NCS(=O)(=O)[O-])c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C23H26N6O18S6.4Na/c24-21-20(52(38,39)40)13-19(28-26-15-1-5-17(6-2-15)49(31,32)11-9-44-48-47-46-30)22(25-14-51(35,36)37)23(21)29-27-16-3-7-18(8-4-16)50(33,34)12-10-45-53(41,42)43;;;;/h1-8,13,25,30H,9-12,14,24H2,(H,35,36,37)(H,38,39,40)(H,41,42,43);;;;/q;4*+1/p-4/b28-26+,29-27+
• InChIKey: BMMKOIUYPWDGBU-IEQNAMPHSA-J
• XLogP: -11.24
• TPSA: 387.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.81
LogP ≤ 5	-11.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

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 tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The IUPAC name of tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate (CID 59836847) is tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate.

What is the SMILES notation for tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The canonical SMILES for tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate is Nc1c(S(=O)(=O)[O-])cc(/N=N/c2ccc(S(=O)(=O)CCOSOO[O-])cc2)c(NCS(=O)(=O)[O-])c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The InChIKey is BMMKOIUYPWDGBU-IEQNAMPHSA-J. The full InChI is InChI=1S/C23H26N6O18S6.4Na/c24-21-20(52(38,39)40)13-19(28-26-15-1-5-17(6-2-15)49(31,32)11-9-44-48-47-46-30)22(25-14-51(35,36)37)23(21)29-27-16-3-7-18(8-4-16)50(33,34)12-10-45-53(41,42)43;;;;/h1-8,13,25,30H,9-12,14,24H2,(H,35,36,37)(H,38,39,40)(H,41,42,43);;;;/q;4*+1/p-4/b28-26+,29-27+;;;;.

What are the key properties of tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate has a molecular weight of 954.81 g/mol, XLogP of -11.24, 20 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 59836847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).