5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid

C47H47N15O9S6 — CID 118492829

About 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid

5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid (PubChem CID 118492829) has the molecular formula C47H47N15O9S6 and a molecular weight of 1158.39 g/mol. Its IUPAC name is 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid
• PubChem CID: 118492829
• Molecular Formula: C47H47N15O9S6
• Molecular Weight: 1158.39 g/mol
• Exact Mass: 1157.20
• IUPAC Name: 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid
• SMILES: CCN(CC)c1ccc(/N=N\c2snc(-c3ccc(C)c(S(=O)(=O)O)c3)c2C#N)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3snc(-c4ccc(C)c(S(=O)(=O)O)c4)c3C#N)nc(SCCS(=O)(=O)O)n2)c1
• InChI: InChI=1S/C47H47N15O9S6/c1-7-61(8-2)31-15-17-35(55-57-43-33(25-48)41(59-73-43)29-13-11-27(5)39(21-29)76(66,67)68)37(23-31)50-45-52-46(54-47(53-45)72-19-20-75(63,64)65)51-38-24-32(62(9-3)10-4)16-18-36(38)56-58-44-34(26-49)42(60-74-44)30-14-12-28(6)40(22-30)77(69,70)71/h11-18,21-24H,7-10,19-20H2,1-6H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H2,50,51,52,53,54)/b57-55-,58-56+
• InChIKey: YBNGTTSHCJHUIC-ABHYQMIWSA-N
• XLogP: 10.96
• TPSA: 355.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.39
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid?

The IUPAC name of 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid (CID 118492829) is 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid.

What is the SMILES notation for 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid?

The canonical SMILES for 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid is CCN(CC)c1ccc(/N=N\c2snc(-c3ccc(C)c(S(=O)(=O)O)c3)c2C#N)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3snc(-c4ccc(C)c(S(=O)(=O)O)c4)c3C#N)nc(SCCS(=O)(=O)O)n2)c1.

What is the InChIKey of 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid?

The InChIKey is YBNGTTSHCJHUIC-ABHYQMIWSA-N. The full InChI is InChI=1S/C47H47N15O9S6/c1-7-61(8-2)31-15-17-35(55-57-43-33(25-48)41(59-73-43)29-13-11-27(5)39(21-29)76(66,67)68)37(23-31)50-45-52-46(54-47(53-45)72-19-20-75(63,64)65)51-38-24-32(62(9-3)10-4)16-18-36(38)56-58-44-34(26-49)42(60-74-44)30-14-12-28(6)40(22-30)77(69,70)71/h11-18,21-24H,7-10,19-20H2,1-6H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H2,50,51,52,53,54)/b57-55-,58-56+.

What are the key properties of 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid?

5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid has a molecular weight of 1158.39 g/mol, XLogP of 10.96, 22 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 118492829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).