disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate

C35H25N8Na2O6S+ — CID 165362993

About disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate

disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 165362993) has the molecular formula C35H25N8Na2O6S+ and a molecular weight of 731.68 g/mol. Its IUPAC name is disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

• Compound Name: disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate
• PubChem CID: 165362993
• Molecular Formula: C35H25N8Na2O6S+
• Molecular Weight: 731.68 g/mol
• Exact Mass: 731.14
• IUPAC Name: disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate
• SMILES: Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c3cc(S(=O)(=O)[O-])ccc23)c(N)c1.[Na+].[Na+]
• InChI: InChI=1S/C35H26N8O6S.2Na/c36-22-5-13-33(30(37)17-22)43-42-31-14-15-32(28-19-26(50(47,48)49)11-12-27(28)31)41-39-24-8-3-21(4-9-24)20-1-6-23(7-2-20)38-40-25-10-16-34(44)29(18-25)35(45)46;;/h1-19,44H,36-37H2,(H,45,46)(H,47,48,49);;/q;2*+1/p-1/b40-38+,41-39+,43-42+
• InChIKey: ZSBRZLNVLUKLRO-LEWUHBCRSA-M
• XLogP: 3.23
• TPSA: 240.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.68
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate?

The IUPAC name of disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate (CID 165362993) is disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate.

What is the SMILES notation for disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate?

The canonical SMILES for disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate is Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c3cc(S(=O)(=O)[O-])ccc23)c(N)c1.[Na+].[Na+].

What is the InChIKey of disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate?

The InChIKey is ZSBRZLNVLUKLRO-LEWUHBCRSA-M. The full InChI is InChI=1S/C35H26N8O6S.2Na/c36-22-5-13-33(30(37)17-22)43-42-31-14-15-32(28-19-26(50(47,48)49)11-12-27(28)31)41-39-24-8-3-21(4-9-24)20-1-6-23(7-2-20)38-40-25-10-16-34(44)29(18-25)35(45)46;;/h1-19,44H,36-37H2,(H,45,46)(H,47,48,49);;/q;2*+1/p-1/b40-38+,41-39+,43-42+;;.

What are the key properties of disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate?

disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 731.68 g/mol, XLogP of 3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 165362993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).