6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid

C41H43Cl2N13O9S5 — CID 118492781

About 6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid

6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid (PubChem CID 118492781) has the molecular formula C41H43Cl2N13O9S5 and a molecular weight of 1093.12 g/mol. Its IUPAC name is 6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 118492781
• Molecular Formula: C41H43Cl2N13O9S5
• Molecular Weight: 1093.12 g/mol
• Exact Mass: 1091.13
• IUPAC Name: 6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid
• SMILES: CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc4ccc(Cl)c(S(=O)(=O)O)c4s3)nc(SCCO)n2)c(/N=N\c2nc3ccc(Cl)c(S(=O)(=O)O)c3s2)cc1OC
• InChI: InChI=1S/C41H43Cl2N13O9S5/c1-7-55(8-2)29-17-25(27(19-31(29)64-5)51-53-40-46-23-13-11-21(42)35(33(23)67-40)69(58,59)60)44-37-48-38(50-39(49-37)66-16-15-57)45-26-18-30(56(9-3)10-4)32(65-6)20-28(26)52-54-41-47-24-14-12-22(43)36(34(24)68-41)70(61,62)63/h11-14,17-20,57H,7-10,15-16H2,1-6H3,(H,58,59,60)(H,61,62,63)(H2,44,45,48,49,50)/b53-51-,54-52+
• InChIKey: FALGZNIXENOSRU-PIAHHNDRSA-N
• XLogP: 11.00
• TPSA: 291.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.12
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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 6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of 6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid (CID 118492781) is 6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid.

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

The canonical SMILES for 6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid is CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc4ccc(Cl)c(S(=O)(=O)O)c4s3)nc(SCCO)n2)c(/N=N\c2nc3ccc(Cl)c(S(=O)(=O)O)c3s2)cc1OC.

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

The InChIKey is FALGZNIXENOSRU-PIAHHNDRSA-N. The full InChI is InChI=1S/C41H43Cl2N13O9S5/c1-7-55(8-2)29-17-25(27(19-31(29)64-5)51-53-40-46-23-13-11-21(42)35(33(23)67-40)69(58,59)60)44-37-48-38(50-39(49-37)66-16-15-57)45-26-18-30(56(9-3)10-4)32(65-6)20-28(26)52-54-41-47-24-14-12-22(43)36(34(24)68-41)70(61,62)63/h11-14,17-20,57H,7-10,15-16H2,1-6H3,(H,58,59,60)(H,61,62,63)(H2,44,45,48,49,50)/b53-51-,54-52+.

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

6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 1093.12 g/mol, XLogP of 11.00, 21 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 118492781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).