tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane

C29H29N5Na4O21S6 — CID 160782154

About tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane

tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane (PubChem CID 160782154) has the molecular formula C29H29N5Na4O21S6 and a molecular weight of 1067.93 g/mol. Its IUPAC name is tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane.

Molecular Properties

• Compound Name: tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane
• PubChem CID: 160782154
• Molecular Formula: C29H29N5Na4O21S6
• Molecular Weight: 1067.93 g/mol
• Exact Mass: 1066.93
• IUPAC Name: tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane
• SMILES: C.COc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1/N=N/c1cc(S(=O)(=O)[O-])c2cc(SOO[O-])c(/N=N/c3cc(S(=O)(=O)CCOSOO[O-])ccc3OC)c(O)c2c1N.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H29N5O21S6.CH4.4Na/c1-47-21-5-4-16(58(39,40)10-8-50-60(44,45)46)11-18(21)30-32-20-14-24(59(41,42)43)17-13-23(55-53-51-35)27(28(34)25(17)26(20)29)33-31-19-12-15(3-6-22(19)48-2)57(37,38)9-7-49-56-54-52-36;;;;;/h3-6,11-14,34-36H,7-10,29H2,1-2H3,(H,41,42,43)(H,44,45,46);1H4;;;;/q;;4*+1/p-4/b32-30+,33-31+
• InChIKey: SASNHZAXDDODJJ-OIKWETICSA-J
• XLogP: -9.41
• TPSA: 398.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.93
LogP ≤ 5	-9.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

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;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane?

The IUPAC name of tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane (CID 160782154) is tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane.

What is the SMILES notation for tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane?

The canonical SMILES for tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane is C.COc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1/N=N/c1cc(S(=O)(=O)[O-])c2cc(SOO[O-])c(/N=N/c3cc(S(=O)(=O)CCOSOO[O-])ccc3OC)c(O)c2c1N.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane?

The InChIKey is SASNHZAXDDODJJ-OIKWETICSA-J. The full InChI is InChI=1S/C28H29N5O21S6.CH4.4Na/c1-47-21-5-4-16(58(39,40)10-8-50-60(44,45)46)11-18(21)30-32-20-14-24(59(41,42)43)17-13-23(55-53-51-35)27(28(34)25(17)26(20)29)33-31-19-12-15(3-6-22(19)48-2)57(37,38)9-7-49-56-54-52-36;;;;;/h3-6,11-14,34-36H,7-10,29H2,1-2H3,(H,41,42,43)(H,44,45,46);1H4;;;;/q;;4*+1/p-4/b32-30+,33-31+;;;;;.

What are the key properties of tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane?

tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane has a molecular weight of 1067.93 g/mol, XLogP of -9.41, 22 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane is sourced from PubChem (CID 160782154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).