5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C25H30N4O11S3 — CID 135730778

About 5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 135730778) has the molecular formula C25H30N4O11S3 and a molecular weight of 658.73 g/mol. Its IUPAC name is 5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 135730778
• Molecular Formula: C25H30N4O11S3
• Molecular Weight: 658.73 g/mol
• Exact Mass: 658.11
• IUPAC Name: 5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: CCN(CC)CCS(=O)(=O)c1ccc(OC)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)c1
• InChI: InChI=1S/C25H30N4O11S3/c1-5-29(6-2)9-10-41(32,33)17-7-8-21(40-4)19(13-17)27-28-24-22(43(37,38)39)12-16-11-18(42(34,35)36)14-20(26-15(3)30)23(16)25(24)31/h7-8,11-14,31H,5-6,9-10H2,1-4H3,(H,26,30)(H,34,35,36)(H,37,38,39)/b28-27+
• InChIKey: NRILTZBAKSFHLV-BYYHNAKLSA-N
• XLogP: 3.54
• TPSA: 229.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.73
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
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 5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 135730778) is 5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is CCN(CC)CCS(=O)(=O)c1ccc(OC)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)c1.

What is the InChIKey of 5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is NRILTZBAKSFHLV-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H30N4O11S3/c1-5-29(6-2)9-10-41(32,33)17-7-8-21(40-4)19(13-17)27-28-24-22(43(37,38)39)12-16-11-18(42(34,35)36)14-20(26-15(3)30)23(16)25(24)31/h7-8,11-14,31H,5-6,9-10H2,1-4H3,(H,26,30)(H,34,35,36)(H,37,38,39)/b28-27+.

What are the key properties of 5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 658.73 g/mol, XLogP of 3.54, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135730778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).