4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C27H27N5O15S4 — CID 135978947

About 4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135978947) has the molecular formula C27H27N5O15S4 and a molecular weight of 789.80 g/mol. Its IUPAC name is 4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135978947
• Molecular Formula: C27H27N5O15S4
• Molecular Weight: 789.80 g/mol
• Exact Mass: 789.04
• IUPAC Name: 4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: COc1cc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c(N)c3c2O)c(OC)cc1C
• InChI: InChI=1S/C27H27N5O15S4/c1-14-10-20(44-3)18(13-19(14)43-2)30-31-25-21(48-47-46-34)11-15-12-22(50(37,38)39)26(24(28)23(15)27(25)33)32-29-16-4-6-17(7-5-16)49(35,36)9-8-45-51(40,41)42/h4-7,10-13,33-34H,8-9,28H2,1-3H3,(H,37,38,39)(H,40,41,42)/b31-30+,32-29+
• InChIKey: DMESHQCXOFKGPP-JUVFNHDTSA-N
• XLogP: 5.55
• TPSA: 304.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.80
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	5
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 4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135978947) is 4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is COc1cc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c(N)c3c2O)c(OC)cc1C.

What is the InChIKey of 4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is DMESHQCXOFKGPP-JUVFNHDTSA-N. The full InChI is InChI=1S/C27H27N5O15S4/c1-14-10-20(44-3)18(13-19(14)43-2)30-31-25-21(48-47-46-34)11-15-12-22(50(37,38)39)26(24(28)23(15)27(25)33)32-29-16-4-6-17(7-5-16)49(35,36)9-8-45-51(40,41)42/h4-7,10-13,33-34H,8-9,28H2,1-3H3,(H,37,38,39)(H,40,41,42)/b31-30+,32-29+.

What are the key properties of 4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 789.80 g/mol, XLogP of 5.55, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135978947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).