3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid

C34H43N11O7S3 — CID 144643056

About 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid

3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid (PubChem CID 144643056) has the molecular formula C34H43N11O7S3 and a molecular weight of 813.99 g/mol. Its IUPAC name is 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid
• PubChem CID: 144643056
• Molecular Formula: C34H43N11O7S3
• Molecular Weight: 813.99 g/mol
• Exact Mass: 813.25
• IUPAC Name: 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid
• SMILES: CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3snc4cc(S(=O)(=O)O)c(O)cc34)nc(SCCO)n2)c(N)cc1OC
• InChI: InChI=1S/C34H43N11O7S3/c1-7-44(8-2)25-15-22(20(35)14-28(25)51-5)36-32-38-33(40-34(39-32)53-12-11-46)37-23-16-26(45(9-3)10-4)29(52-6)17-24(23)41-42-31-19-13-27(47)30(55(48,49)50)18-21(19)43-54-31/h13-18,46-47H,7-12,35H2,1-6H3,(H,48,49,50)(H2,36,37,38,39,40)/b42-41+
• InChIKey: LJMAMGHITJYKNM-WQVHNPAPSA-N
• XLogP: 6.71
• TPSA: 246.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	813.99
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid?

The IUPAC name of 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid (CID 144643056) is 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid.

What is the SMILES notation for 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid?

The canonical SMILES for 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid is CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3snc4cc(S(=O)(=O)O)c(O)cc34)nc(SCCO)n2)c(N)cc1OC.

What is the InChIKey of 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid?

The InChIKey is LJMAMGHITJYKNM-WQVHNPAPSA-N. The full InChI is InChI=1S/C34H43N11O7S3/c1-7-44(8-2)25-15-22(20(35)14-28(25)51-5)36-32-38-33(40-34(39-32)53-12-11-46)37-23-16-26(45(9-3)10-4)29(52-6)17-24(23)41-42-31-19-13-27(47)30(55(48,49)50)18-21(19)43-54-31/h13-18,46-47H,7-12,35H2,1-6H3,(H,48,49,50)(H2,36,37,38,39,40)/b42-41+.

What are the key properties of 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid?

3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid has a molecular weight of 813.99 g/mol, XLogP of 6.71, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 144643056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).