4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid

C29H42N12O10S3 — CID 18335364

About 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid

4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid (PubChem CID 18335364) has the molecular formula C29H42N12O10S3 and a molecular weight of 814.93 g/mol. Its IUPAC name is 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid
• PubChem CID: 18335364
• Molecular Formula: C29H42N12O10S3
• Molecular Weight: 814.93 g/mol
• Exact Mass: 814.23
• IUPAC Name: 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid
• SMILES: CCN(CCCCS(=O)(=O)O)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc(NCCSOOO)nc(NCCS(=O)(=O)O)n2)c(NC(C)=O)c1
• InChI: InChI=1S/C29H42N12O10S3/c1-6-40(13-7-8-15-53(44,45)46)20-9-10-22(23(17-20)33-19(2)42)37-38-25-21(18-30)24(29(3,4)5)39-41(25)28-35-26(31-11-14-52-51-50-43)34-27(36-28)32-12-16-54(47,48)49/h9-10,17,43H,6-8,11-16H2,1-5H3,(H,33,42)(H,44,45,46)(H,47,48,49)(H2,31,32,34,35,36)/b38-37+
• InChIKey: DVVFHDULWIETCD-HEFFKOSUSA-N
• XLogP: 3.88
• TPSA: 308.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.93
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid?

The IUPAC name of 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid (CID 18335364) is 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid.

What is the SMILES notation for 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid?

The canonical SMILES for 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid is CCN(CCCCS(=O)(=O)O)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc(NCCSOOO)nc(NCCS(=O)(=O)O)n2)c(NC(C)=O)c1.

What is the InChIKey of 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid?

The InChIKey is DVVFHDULWIETCD-HEFFKOSUSA-N. The full InChI is InChI=1S/C29H42N12O10S3/c1-6-40(13-7-8-15-53(44,45)46)20-9-10-22(23(17-20)33-19(2)42)37-38-25-21(18-30)24(29(3,4)5)39-41(25)28-35-26(31-11-14-52-51-50-43)34-27(36-28)32-12-16-54(47,48)49/h9-10,17,43H,6-8,11-16H2,1-5H3,(H,33,42)(H,44,45,46)(H,47,48,49)(H2,31,32,34,35,36)/b38-37+.

What are the key properties of 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid?

4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid has a molecular weight of 814.93 g/mol, XLogP of 3.88, 21 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid is sourced from PubChem (CID 18335364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).