trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate

C27H28N5Na3O13S4 — CID 161409133

About trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate

trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate (PubChem CID 161409133) has the molecular formula C27H28N5Na3O13S4 and a molecular weight of 827.78 g/mol. Its IUPAC name is trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate.

Molecular Properties

• Compound Name: trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate
• PubChem CID: 161409133
• Molecular Formula: C27H28N5Na3O13S4
• Molecular Weight: 827.78 g/mol
• Exact Mass: 827.03
• IUPAC Name: trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate
• SMILES: CC.CS(=O)(=O)CCOS(=O)(=O)[O-].Nc1c(/N=N/c2ccccc2)c(S(=O)(=O)[O-])cc2cc(SOO[O-])c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C22H17N5O7S2.C3H8O6S2.C2H6.3Na/c23-19-18-13(12-17(36(30,31)32)21(19)27-25-15-9-5-2-6-10-15)11-16(35-34-33-29)20(22(18)28)26-24-14-7-3-1-4-8-14;1-10(4,5)3-2-9-11(6,7)8;1-2;;;/h1-12,28-29H,23H2,(H,30,31,32);2-3H2,1H3,(H,6,7,8);1-2H3;;;/q;;;3*+1/p-3/b26-24+,27-25+
• InChIKey: VVFVQQKZSZVXOJ-ZIHVYJPPSA-K
• XLogP: -4.36
• TPSA: 294.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.78
LogP ≤ 5	-4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate?

The IUPAC name of trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate (CID 161409133) is trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate.

What is the SMILES notation for trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate?

The canonical SMILES for trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate is CC.CS(=O)(=O)CCOS(=O)(=O)[O-].Nc1c(/N=N/c2ccccc2)c(S(=O)(=O)[O-])cc2cc(SOO[O-])c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate?

The InChIKey is VVFVQQKZSZVXOJ-ZIHVYJPPSA-K. The full InChI is InChI=1S/C22H17N5O7S2.C3H8O6S2.C2H6.3Na/c23-19-18-13(12-17(36(30,31)32)21(19)27-25-15-9-5-2-6-10-15)11-16(35-34-33-29)20(22(18)28)26-24-14-7-3-1-4-8-14;1-10(4,5)3-2-9-11(6,7)8;1-2;;;/h1-12,28-29H,23H2,(H,30,31,32);2-3H2,1H3,(H,6,7,8);1-2H3;;;/q;;;3*+1/p-3/b26-24+,27-25+;;;;;.

What are the key properties of trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate?

trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate has a molecular weight of 827.78 g/mol, XLogP of -4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-amino-5-hydroxy-7-oxidoperoxysulfanyl-3,6-bis(phenyldiazenyl)naphthalene-2-sulfonate;ethane;2-methylsulfonylethyl sulfate is sourced from PubChem (CID 161409133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).