2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid

C41H45N13O6S4 — CID 118489915

About 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid

2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid (PubChem CID 118489915) has the molecular formula C41H45N13O6S4 and a molecular weight of 944.16 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 118489915
• Molecular Formula: C41H45N13O6S4
• Molecular Weight: 944.16 g/mol
• Exact Mass: 943.25
• IUPAC Name: 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid
• SMILES: CCN(CC)c1ccc(/N=N\c2nc3ccc(OC)cc3s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc4ccc(OC)c(S(=O)(=O)O)c4s3)nc(SCCO)n2)c1
• InChI: InChI=1S/C41H45N13O6S4/c1-7-53(8-2)24-11-14-27(49-51-40-44-29-16-13-26(59-5)23-34(29)62-40)31(21-24)42-37-46-38(48-39(47-37)61-20-19-55)43-32-22-25(54(9-3)10-4)12-15-28(32)50-52-41-45-30-17-18-33(60-6)36(35(30)63-41)64(56,57)58/h11-18,21-23,55H,7-10,19-20H2,1-6H3,(H,56,57,58)(H2,42,43,46,47,48)/b51-49-,52-50+
• InChIKey: PTFHXDOOOFIAFB-KLTKHVNFSA-N
• XLogP: 10.45
• TPSA: 237.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.16
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid (CID 118489915) is 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid.

What is the SMILES notation for 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid?

The canonical SMILES for 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid is CCN(CC)c1ccc(/N=N\c2nc3ccc(OC)cc3s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc4ccc(OC)c(S(=O)(=O)O)c4s3)nc(SCCO)n2)c1.

What is the InChIKey of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid?

The InChIKey is PTFHXDOOOFIAFB-KLTKHVNFSA-N. The full InChI is InChI=1S/C41H45N13O6S4/c1-7-53(8-2)24-11-14-27(49-51-40-44-29-16-13-26(59-5)23-34(29)62-40)31(21-24)42-37-46-38(48-39(47-37)61-20-19-55)43-32-22-25(54(9-3)10-4)12-15-28(32)50-52-41-45-30-17-18-33(60-6)36(35(30)63-41)64(56,57)58/h11-18,21-23,55H,7-10,19-20H2,1-6H3,(H,56,57,58)(H2,42,43,46,47,48)/b51-49-,52-50+.

What are the key properties of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid?

2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 944.16 g/mol, XLogP of 10.45, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 118489915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).