3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C29H25N5O13S3 — CID 135962562

About 3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962562) has the molecular formula C29H25N5O13S3 and a molecular weight of 747.74 g/mol. Its IUPAC name is 3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135962562
• Molecular Formula: C29H25N5O13S3
• Molecular Weight: 747.74 g/mol
• Exact Mass: 747.06
• IUPAC Name: 3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cccc(OCC(O)CO)c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
• InChI: InChI=1S/C29H25N5O13S3/c30-23-12-21-15(9-27(23)50(42,43)44)8-26(48-47-46-38)28(29(21)37)34-33-25-7-6-24(20-5-4-19(11-22(20)25)49(39,40)41)32-31-16-2-1-3-18(10-16)45-14-17(36)13-35/h1-12,17,35-38H,13-14,30H2,(H,39,40,41)(H,42,43,44)/b32-31+,34-33+
• InChIKey: FNANZARUWWCHFG-HSBKYFPUSA-N
• XLogP: 5.77
• TPSA: 292.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	747.74
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962562) is 3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4cccc(OCC(O)CO)c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.

What is the InChIKey of 3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is FNANZARUWWCHFG-HSBKYFPUSA-N. The full InChI is InChI=1S/C29H25N5O13S3/c30-23-12-21-15(9-27(23)50(42,43)44)8-26(48-47-46-38)28(29(21)37)34-33-25-7-6-24(20-5-4-19(11-22(20)25)49(39,40)41)32-31-16-2-1-3-18(10-16)45-14-17(36)13-35/h1-12,17,35-38H,13-14,30H2,(H,39,40,41)(H,42,43,44)/b32-31+,34-33+.

What are the key properties of 3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 747.74 g/mol, XLogP of 5.77, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).