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

C37H49N11O6S3 — CID 144642896

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

3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-butylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid (PubChem CID 144642896) has the molecular formula C37H49N11O6S3 and a molecular weight of 840.07 g/mol. Its IUPAC name is 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-butylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-butylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid
• PubChem CID: 144642896
• Molecular Formula: C37H49N11O6S3
• Molecular Weight: 840.07 g/mol
• Exact Mass: 839.30
• IUPAC Name: 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-butylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid
• SMILES: CCCCSc1nc(Nc2cc(N(CC)CC)c(OC)cc2N)nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N/c2snc3ccc(OC)c(S(=O)(=O)O)c23)n1
• InChI: InChI=1S/C37H49N11O6S3/c1-9-14-17-55-37-42-35(39-24-19-27(47(10-2)11-3)30(53-7)18-22(24)38)41-36(43-37)40-25-20-28(48(12-4)13-5)31(54-8)21-26(25)44-45-34-32-23(46-56-34)15-16-29(52-6)33(32)57(49,50)51/h15-16,18-21H,9-14,17,38H2,1-8H3,(H,49,50,51)(H2,39,40,41,42,43)/b45-44+
• InChIKey: LXXQVOWWZSXXBK-JQOKOOLQSA-N
• XLogP: 8.82
• TPSA: 214.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.07
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid?

The IUPAC name of 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-butylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid (CID 144642896) is 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-butylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid.

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

The canonical SMILES for 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-butylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid is CCCCSc1nc(Nc2cc(N(CC)CC)c(OC)cc2N)nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N/c2snc3ccc(OC)c(S(=O)(=O)O)c23)n1.

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

The InChIKey is LXXQVOWWZSXXBK-JQOKOOLQSA-N. The full InChI is InChI=1S/C37H49N11O6S3/c1-9-14-17-55-37-42-35(39-24-19-27(47(10-2)11-3)30(53-7)18-22(24)38)41-36(43-37)40-25-20-28(48(12-4)13-5)31(54-8)21-26(25)44-45-34-32-23(46-56-34)15-16-29(52-6)33(32)57(49,50)51/h15-16,18-21H,9-14,17,38H2,1-8H3,(H,49,50,51)(H2,39,40,41,42,43)/b45-44+.

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

3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-butylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid has a molecular weight of 840.07 g/mol, XLogP of 8.82, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-butylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid is sourced from PubChem (CID 144642896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).