disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate

C20H17N3Na2O11S3 — CID 170845884

About disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate

disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate (PubChem CID 170845884) has the molecular formula C20H17N3Na2O11S3 and a molecular weight of 617.55 g/mol. Its IUPAC name is disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate.

Molecular Properties

• Compound Name: disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
• PubChem CID: 170845884
• Molecular Formula: C20H17N3Na2O11S3
• Molecular Weight: 617.55 g/mol
• Exact Mass: 616.98
• IUPAC Name: disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
• SMILES: CC(=O)Nc1ccc2c([O-])c(/N=N/c3cccc(S(=O)(=O)CCOS(=O)(=O)O)c3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
• InChI: InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-14-5-6-17-13(9-14)10-18(36(28,29)30)19(20(17)25)23-22-15-3-2-4-16(11-15)35(26,27)8-7-34-37(31,32)33;;/h2-6,9-11,25H,7-8H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b23-22+
• InChIKey: ZHWGTFYFZCBLSP-VPMNAVQSSA-L
• XLogP: -4.21
• TPSA: 231.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.55
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate?

The IUPAC name of disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate (CID 170845884) is disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate.

What is the SMILES notation for disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate?

The canonical SMILES for disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate is CC(=O)Nc1ccc2c([O-])c(/N=N/c3cccc(S(=O)(=O)CCOS(=O)(=O)O)c3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].

What is the InChIKey of disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate?

The InChIKey is ZHWGTFYFZCBLSP-VPMNAVQSSA-L. The full InChI is InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-14-5-6-17-13(9-14)10-18(36(28,29)30)19(20(17)25)23-22-15-3-2-4-16(11-15)35(26,27)8-7-34-37(31,32)33;;/h2-6,9-11,25H,7-8H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b23-22+;;.

What are the key properties of disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate?

disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate has a molecular weight of 617.55 g/mol, XLogP of -4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 170845884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).