8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid

C37H35FN10O20S6 — CID 136985499

About 8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid

8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid (PubChem CID 136985499) has the molecular formula C37H35FN10O20S6 and a molecular weight of 1151.14 g/mol. Its IUPAC name is 8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid
• PubChem CID: 136985499
• Molecular Formula: C37H35FN10O20S6
• Molecular Weight: 1151.14 g/mol
• Exact Mass: 1150.03
• IUPAC Name: 8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid
• SMILES: CNc1ccc2c(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3OC)c(S(=O)(=O)O)cc2c1/N=N/c1cc(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)n2)ccc1S(=O)(=O)O
• InChI: InChI=1S/C37H35FN10O20S6/c1-39-27-11-9-24-25(19-31(72(57,58)59)33(34(24)49)48-45-26-10-8-23(18-29(26)66-2)70(52,53)16-14-68-74(63,64)65)32(27)47-46-28-17-21(5-12-30(28)71(54,55)56)41-37-43-35(38)42-36(44-37)40-20-3-6-22(7-4-20)69(50,51)15-13-67-73(60,61)62/h3-12,17-19,39,49H,13-16H2,1-2H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,40,41,42,43,44)/b47-46+,48-45+
• InChIKey: GFERDGMYGBJBJW-YSZSAQRYSA-N
• XLogP: 4.92
• TPSA: 457.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.14
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

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 8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid?

The IUPAC name of 8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid (CID 136985499) is 8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid.

What is the SMILES notation for 8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid?

The canonical SMILES for 8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid is CNc1ccc2c(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3OC)c(S(=O)(=O)O)cc2c1/N=N/c1cc(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)n2)ccc1S(=O)(=O)O.

What is the InChIKey of 8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid?

The InChIKey is GFERDGMYGBJBJW-YSZSAQRYSA-N. The full InChI is InChI=1S/C37H35FN10O20S6/c1-39-27-11-9-24-25(19-31(72(57,58)59)33(34(24)49)48-45-26-10-8-23(18-29(26)66-2)70(52,53)16-14-68-74(63,64)65)32(27)47-46-28-17-21(5-12-30(28)71(54,55)56)41-37-43-35(38)42-36(44-37)40-20-3-6-22(7-4-20)69(50,51)15-13-67-73(60,61)62/h3-12,17-19,39,49H,13-16H2,1-2H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,40,41,42,43,44)/b47-46+,48-45+.

What are the key properties of 8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid?

8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid has a molecular weight of 1151.14 g/mol, XLogP of 4.92, 22 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 136985499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).