5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C37H33FN10O21S7 — CID 165363743

About 5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 165363743) has the molecular formula C37H33FN10O21S7 and a molecular weight of 1197.19 g/mol. Its IUPAC name is 5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 165363743
• Molecular Formula: C37H33FN10O21S7
• Molecular Weight: 1197.19 g/mol
• Exact Mass: 1195.99
• IUPAC Name: 5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: C=CS(=O)(=O)CCN(c1ccccc1)c1nc(F)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5S(=O)(=O)O)c(N)c4c3O)c2)n1
• InChI: InChI=1S/C37H33FN10O21S7/c1-2-70(50,51)14-12-48(22-6-4-3-5-7-22)37-42-35(38)41-36(43-37)40-21-8-11-26(72(54,55)56)25(18-21)45-47-33-29(75(63,64)65)17-20-16-28(74(60,61)62)32(31(39)30(20)34(33)49)46-44-24-10-9-23(19-27(24)73(57,58)59)71(52,53)15-13-69-76(66,67)68/h2-11,16-19,49H,1,12-15,39H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,40,41,42,43)/b46-44+,47-45+
• InChIKey: AFGMXKNQPHBLOL-NFAUJPPVSA-N
• XLogP: 4.30
• TPSA: 498.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.19
LogP ≤ 5	4.30
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': 'aniline', '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-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 165363743) is 5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is C=CS(=O)(=O)CCN(c1ccccc1)c1nc(F)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5S(=O)(=O)O)c(N)c4c3O)c2)n1.

What is the InChIKey of 5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is AFGMXKNQPHBLOL-NFAUJPPVSA-N. The full InChI is InChI=1S/C37H33FN10O21S7/c1-2-70(50,51)14-12-48(22-6-4-3-5-7-22)37-42-35(38)41-36(43-37)40-21-8-11-26(72(54,55)56)25(18-21)45-47-33-29(75(63,64)65)17-20-16-28(74(60,61)62)32(31(39)30(20)34(33)49)46-44-24-10-9-23(19-27(24)73(57,58)59)71(52,53)15-13-69-76(66,67)68/h2-11,16-19,49H,1,12-15,39H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,40,41,42,43)/b46-44+,47-45+.

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

5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 1197.19 g/mol, XLogP of 4.30, 21 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 165363743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).