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

C36H37N7O17S3 — CID 135974873

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

3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135974873) has the molecular formula C36H37N7O17S3 and a molecular weight of 935.92 g/mol. Its IUPAC name is 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135974873
• Molecular Formula: C36H37N7O17S3
• Molecular Weight: 935.92 g/mol
• Exact Mass: 935.14
• IUPAC Name: 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: Cc1cc(/N=N/c2cc(OCC(O)CO)c(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)cc2C)c(OCC(O)CO)cc1/N=N/c1ccc(O)c(SOOO)c1
• InChI: InChI=1S/C36H37N7O17S3/c1-17-5-27(30(55-15-21(46)13-44)11-25(17)39-38-20-3-4-29(48)32(9-20)61-59-57-50)41-40-26-12-31(56-16-22(47)14-45)28(6-18(26)2)42-43-35-33(62-60-58-51)7-19-8-34(63(52,53)54)24(37)10-23(19)36(35)49/h3-12,21-22,44-51H,13-16,37H2,1-2H3,(H,52,53,54)/b39-38+,41-40+,43-42+
• InChIKey: YNMAPAZNILDUJB-PEKBXLOJSA-N
• XLogP: 7.26
• TPSA: 371.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.92
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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

The IUPAC name of 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135974873) is 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

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

The canonical SMILES for 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Cc1cc(/N=N/c2cc(OCC(O)CO)c(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)cc2C)c(OCC(O)CO)cc1/N=N/c1ccc(O)c(SOOO)c1.

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

The InChIKey is YNMAPAZNILDUJB-PEKBXLOJSA-N. The full InChI is InChI=1S/C36H37N7O17S3/c1-17-5-27(30(55-15-21(46)13-44)11-25(17)39-38-20-3-4-29(48)32(9-20)61-59-57-50)41-40-26-12-31(56-16-22(47)14-45)28(6-18(26)2)42-43-35-33(62-60-58-51)7-19-8-34(63(52,53)54)24(37)10-23(19)36(35)49/h3-12,21-22,44-51H,13-16,37H2,1-2H3,(H,52,53,54)/b39-38+,41-40+,43-42+.

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

3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 935.92 g/mol, XLogP of 7.26, 21 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135974873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).