4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

C22H19N7O13S4 — CID 135437239

About 4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 135437239) has the molecular formula C22H19N7O13S4 and a molecular weight of 717.70 g/mol. Its IUPAC name is 4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 135437239
• Molecular Formula: C22H19N7O13S4
• Molecular Weight: 717.70 g/mol
• Exact Mass: 716.99
• IUPAC Name: 4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(N)cc4S(=O)(=O)O)c(O)c3c2N)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C22H19N7O13S4/c23-10-1-3-12(14(7-10)43(31,32)33)26-28-20-16(45(37,38)39)5-9-6-17(46(40,41)42)21(22(30)18(9)19(20)25)29-27-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,30H,23-25H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b28-26+,29-27+
• InChIKey: JRVBVQOZBXPUSV-TUUFZWAFSA-N
• XLogP: 3.11
• TPSA: 365.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.70
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 135437239) is 4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(N)cc4S(=O)(=O)O)c(O)c3c2N)c(S(=O)(=O)O)c1.

What is the InChIKey of 4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is JRVBVQOZBXPUSV-TUUFZWAFSA-N. The full InChI is InChI=1S/C22H19N7O13S4/c23-10-1-3-12(14(7-10)43(31,32)33)26-28-20-16(45(37,38)39)5-9-6-17(46(40,41)42)21(22(30)18(9)19(20)25)29-27-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,30H,23-25H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b28-26+,29-27+.

What are the key properties of 4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 717.70 g/mol, XLogP of 3.11, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135437239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).