disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate

C35H25N5Na2O9S3 — CID 17063

About disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate

disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate (PubChem CID 17063) has the molecular formula C35H25N5Na2O9S3 and a molecular weight of 801.79 g/mol. Its IUPAC name is disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 17063
• Molecular Formula: C35H25N5Na2O9S3
• Molecular Weight: 801.79 g/mol
• Exact Mass: 801.06
• IUPAC Name: disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(N)c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])ccc56)cc4)cc3)cc2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C35H27N5O9S3.2Na/c1-22-2-16-30(17-3-22)52(47,48)49-29-14-12-28(13-15-29)38-37-26-8-4-23(5-9-26)24-6-10-27(11-7-24)39-40-35-32-19-18-31(50(41,42)43)20-25(32)21-33(34(35)36)51(44,45)46;;/h2-21H,36H2,1H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b38-37+,40-39+
• InChIKey: NJXPQVNXQNPYRT-ZZGOUVADSA-L
• XLogP: 1.81
• TPSA: 233.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.79
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate (CID 17063) is disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(N)c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])ccc56)cc4)cc3)cc2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is NJXPQVNXQNPYRT-ZZGOUVADSA-L. The full InChI is InChI=1S/C35H27N5O9S3.2Na/c1-22-2-16-30(17-3-22)52(47,48)49-29-14-12-28(13-15-29)38-37-26-8-4-23(5-9-26)24-6-10-27(11-7-24)39-40-35-32-19-18-31(50(41,42)43)20-25(32)21-33(34(35)36)51(44,45)46;;/h2-21H,36H2,1H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b38-37+,40-39+;;.

What are the key properties of disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate?

disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 801.79 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 17063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).