trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate

C37H27N8Na3O10S3 — CID 20679365

About trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate

trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate (PubChem CID 20679365) has the molecular formula C37H27N8Na3O10S3 and a molecular weight of 908.84 g/mol. Its IUPAC name is trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate
• PubChem CID: 20679365
• Molecular Formula: C37H27N8Na3O10S3
• Molecular Weight: 908.84 g/mol
• Exact Mass: 908.07
• IUPAC Name: trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate
• SMILES: Cc1cc(/N=N/c2ccc(NC(=O)Nc3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)cc2C)ccc1/N=N/c1ccc(/N=N/c2ccc(SOO[O-])cc2)cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C37H30N8O10S3.3Na/c1-22-17-28(38-37(46)39-29-4-3-24-19-32(57(48,49)50)21-36(33(24)20-29)58(51,52)53)11-15-34(22)45-43-30-12-16-35(23(2)18-30)44-42-26-7-5-25(6-8-26)40-41-27-9-13-31(14-10-27)56-55-54-47;;;/h3-21,47H,1-2H3,(H2,38,39,46)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b41-40+,44-42+,45-43+
• InChIKey: CCGNIPDOOLYMNL-QGBJLJEXSA-K
• XLogP: 0.40
• TPSA: 271.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.84
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate?

The IUPAC name of trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate (CID 20679365) is trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate.

What is the SMILES notation for trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate?

The canonical SMILES for trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate is Cc1cc(/N=N/c2ccc(NC(=O)Nc3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)cc2C)ccc1/N=N/c1ccc(/N=N/c2ccc(SOO[O-])cc2)cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate?

The InChIKey is CCGNIPDOOLYMNL-QGBJLJEXSA-K. The full InChI is InChI=1S/C37H30N8O10S3.3Na/c1-22-17-28(38-37(46)39-29-4-3-24-19-32(57(48,49)50)21-36(33(24)20-29)58(51,52)53)11-15-34(22)45-43-30-12-16-35(23(2)18-30)44-42-26-7-5-25(6-8-26)40-41-27-9-13-31(14-10-27)56-55-54-47;;;/h3-21,47H,1-2H3,(H2,38,39,46)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b41-40+,44-42+,45-43+;;;.

What are the key properties of trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate?

trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate has a molecular weight of 908.84 g/mol, XLogP of 0.40, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate is sourced from PubChem (CID 20679365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).