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

C23H18N4O11S3 — CID 135753287

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

3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 135753287) has the molecular formula C23H18N4O11S3 and a molecular weight of 622.62 g/mol. Its IUPAC name is 3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 135753287
• Molecular Formula: C23H18N4O11S3
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.01
• IUPAC Name: 3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(=O)c4ccccc4)c3c2O)c1
• InChI: InChI=1S/C23H18N4O11S3/c24-14-6-7-18(40(33,34)35)16(10-14)26-27-21-19(41(36,37)38)9-13-8-15(39(30,31)32)11-17(20(13)22(21)28)25-23(29)12-4-2-1-3-5-12/h1-11,28H,24H2,(H,25,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)/b27-26+
• InChIKey: FEPBHKRVKRRCOU-CYYJNZCTSA-N
• XLogP: 3.54
• TPSA: 263.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid (CID 135753287) is 3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid is Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(=O)c4ccccc4)c3c2O)c1.

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

The InChIKey is FEPBHKRVKRRCOU-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H18N4O11S3/c24-14-6-7-18(40(33,34)35)16(10-14)26-27-21-19(41(36,37)38)9-13-8-15(39(30,31)32)11-17(20(13)22(21)28)25-23(29)12-4-2-1-3-5-12/h1-11,28H,24H2,(H,25,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)/b27-26+.

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

3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 622.62 g/mol, XLogP of 3.54, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135753287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).