5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C37H31FN10O17S6 — CID 165363749

About 5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-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]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 165363749) has the molecular formula C37H31FN10O17S6 and a molecular weight of 1099.11 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]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-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]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 165363749
• Molecular Formula: C37H31FN10O17S6
• Molecular Weight: 1099.11 g/mol
• Exact Mass: 1098.02
• IUPAC Name: 5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-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)C=C)cc5S(=O)(=O)O)c(N)c4c3O)c2)n1
• InChI: InChI=1S/C37H31FN10O17S6/c1-3-66(50,51)15-14-48(22-8-6-5-7-9-22)37-42-35(38)41-36(43-37)40-21-10-13-26(68(54,55)56)25(18-21)45-47-33-29(71(63,64)65)17-20-16-28(70(60,61)62)32(31(39)30(20)34(33)49)46-44-24-12-11-23(67(52,53)4-2)19-27(24)69(57,58)59/h3-13,16-19,49H,1-2,14-15,39H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,40,41,42,43)/b46-44+,47-45+
• InChIKey: FCYSLJTYWPVWSR-NFAUJPPVSA-N
• XLogP: 5.63
• TPSA: 435.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.11
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-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]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 165363749) is 5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-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]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-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]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-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)C=C)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]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is FCYSLJTYWPVWSR-NFAUJPPVSA-N. The full InChI is InChI=1S/C37H31FN10O17S6/c1-3-66(50,51)15-14-48(22-8-6-5-7-9-22)37-42-35(38)41-36(43-37)40-21-10-13-26(68(54,55)56)25(18-21)45-47-33-29(71(63,64)65)17-20-16-28(70(60,61)62)32(31(39)30(20)34(33)49)46-44-24-12-11-23(67(52,53)4-2)19-27(24)69(57,58)59/h3-13,16-19,49H,1-2,14-15,39H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(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]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-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]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1099.11 g/mol, XLogP of 5.63, 18 rotatable bonds, 7 hydrogen bond donors, and 23 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]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 165363749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).