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

C27H24N6O10S2 — CID 135962583

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

3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962583) has the molecular formula C27H24N6O10S2 and a molecular weight of 656.66 g/mol. Its IUPAC name is 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135962583
• Molecular Formula: C27H24N6O10S2
• Molecular Weight: 656.66 g/mol
• Exact Mass: 656.10
• IUPAC Name: 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: [C-]#[N+]c1cccc(/N=N/c2cc(OCC(O)CO)c(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)cc2C)c1
• InChI: InChI=1S/C27H24N6O10S2/c1-14-6-22(23(41-13-18(35)12-34)11-21(14)31-30-17-5-3-4-16(9-17)29-2)32-33-26-24(44-43-42-37)7-15-8-25(45(38,39)40)20(28)10-19(15)27(26)36/h3-11,18,34-37H,12-13,28H2,1H3,(H,38,39,40)/b31-30+,33-32+
• InChIKey: QKBMWCNXZLCLPE-CJQWSLHQSA-N
• XLogP: 6.22
• TPSA: 242.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	656.66
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962583) is 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)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-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is [C-]#[N+]c1cccc(/N=N/c2cc(OCC(O)CO)c(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)cc2C)c1.

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

The InChIKey is QKBMWCNXZLCLPE-CJQWSLHQSA-N. The full InChI is InChI=1S/C27H24N6O10S2/c1-14-6-22(23(41-13-18(35)12-34)11-21(14)31-30-17-5-3-4-16(9-17)29-2)32-33-26-24(44-43-42-37)7-15-8-25(45(38,39)40)20(28)10-19(15)27(26)36/h3-11,18,34-37H,12-13,28H2,1H3,(H,38,39,40)/b31-30+,33-32+.

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

3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 656.66 g/mol, XLogP of 6.22, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).