tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate

C29H25N7Na4O19S6 — CID 21028762

About tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate

tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate (PubChem CID 21028762) has the molecular formula C29H25N7Na4O19S6 and a molecular weight of 1059.91 g/mol. Its IUPAC name is tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate
• PubChem CID: 21028762
• Molecular Formula: C29H25N7Na4O19S6
• Molecular Weight: 1059.91 g/mol
• Exact Mass: 1058.91
• IUPAC Name: tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate
• SMILES: Nc1c(/N=N/c2ccc(S(=O)(=O)CCOSOO[O-])cc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1cccc(C(=O)Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C29H29N7O19S6.4Na/c30-26-23(35-34-22-9-8-21(15-24(22)59(43,44)45)58(41,42)12-10-52-56-55-54-38)16-25(60(46,47)48)27(31)28(26)36-33-19-3-1-2-17(14-19)29(37)32-18-4-6-20(7-5-18)57(39,40)13-11-53-61(49,50)51;;;;/h1-9,14-16,38H,10-13,30-31H2,(H,32,37)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;/q;4*+1/p-4/b35-34+,36-33+
• InChIKey: LDWUZSBBELEVEJ-UEVANFECSA-J
• XLogP: -10.41
• TPSA: 430.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.91
LogP ≤ 5	-10.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate?

The IUPAC name of tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate (CID 21028762) is tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate.

What is the SMILES notation for tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate?

The canonical SMILES for tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate is Nc1c(/N=N/c2ccc(S(=O)(=O)CCOSOO[O-])cc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1cccc(C(=O)Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate?

The InChIKey is LDWUZSBBELEVEJ-UEVANFECSA-J. The full InChI is InChI=1S/C29H29N7O19S6.4Na/c30-26-23(35-34-22-9-8-21(15-24(22)59(43,44)45)58(41,42)12-10-52-56-55-54-38)16-25(60(46,47)48)27(31)28(26)36-33-19-3-1-2-17(14-19)29(37)32-18-4-6-20(7-5-18)57(39,40)13-11-53-61(49,50)51;;;;/h1-9,14-16,38H,10-13,30-31H2,(H,32,37)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;/q;4*+1/p-4/b35-34+,36-33+;;;;.

What are the key properties of tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate?

tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate has a molecular weight of 1059.91 g/mol, XLogP of -10.41, 20 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 21028762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).