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

C53H53N13O7S5 — CID 118492967

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

2-[4-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (PubChem CID 118492967) has the molecular formula C53H53N13O7S5 and a molecular weight of 1144.43 g/mol. Its IUPAC name is 2-[4-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 118492967
• Molecular Formula: C53H53N13O7S5
• Molecular Weight: 1144.43 g/mol
• Exact Mass: 1143.28
• IUPAC Name: 2-[4-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• SMILES: CCN(CC)c1ccc(/N=N\c2ccc(-c3nc4ccc(C)c(S(=O)(=O)O)c4s3)cc2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3ccc(-c4nc5ccc(C)c(S(=O)(=O)O)c5s4)cc3)nc(SCCO)n2)c1
• InChI: InChI=1S/C53H53N13O7S5/c1-7-65(8-2)37-21-25-39(63-61-35-17-13-33(14-18-35)49-54-41-23-11-31(5)47(45(41)75-49)77(68,69)70)43(29-37)56-51-58-52(60-53(59-51)74-28-27-67)57-44-30-38(66(9-3)10-4)22-26-40(44)64-62-36-19-15-34(16-20-36)50-55-42-24-12-32(6)48(46(42)76-50)78(71,72)73/h11-26,29-30,67H,7-10,27-28H2,1-6H3,(H,68,69,70)(H,71,72,73)(H2,56,57,58,59,60)/b63-61-,64-62+
• InChIKey: ZPCZVGVLNIGEJS-SFAKZICZSA-N
• XLogP: 13.63
• TPSA: 273.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.43
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	5
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-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of 2-[4-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (CID 118492967) is 2-[4-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

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

The canonical SMILES for 2-[4-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is CCN(CC)c1ccc(/N=N\c2ccc(-c3nc4ccc(C)c(S(=O)(=O)O)c4s3)cc2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3ccc(-c4nc5ccc(C)c(S(=O)(=O)O)c5s4)cc3)nc(SCCO)n2)c1.

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

The InChIKey is ZPCZVGVLNIGEJS-SFAKZICZSA-N. The full InChI is InChI=1S/C53H53N13O7S5/c1-7-65(8-2)37-21-25-39(63-61-35-17-13-33(14-18-35)49-54-41-23-11-31(5)47(45(41)75-49)77(68,69)70)43(29-37)56-51-58-52(60-53(59-51)74-28-27-67)57-44-30-38(66(9-3)10-4)22-26-40(44)64-62-36-19-15-34(16-20-36)50-55-42-24-12-32(6)48(46(42)76-50)78(71,72)73/h11-26,29-30,67H,7-10,27-28H2,1-6H3,(H,68,69,70)(H,71,72,73)(H2,56,57,58,59,60)/b63-61-,64-62+.

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

2-[4-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 1144.43 g/mol, XLogP of 13.63, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 118492967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).