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

C28H23ClFN7O16S5 — CID 143998733

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

5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 143998733) has the molecular formula C28H23ClFN7O16S5 and a molecular weight of 928.31 g/mol. Its IUPAC name is 5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 143998733
• Molecular Formula: C28H23ClFN7O16S5
• Molecular Weight: 928.31 g/mol
• Exact Mass: 926.95
• IUPAC Name: 5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: CN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(F)c(S(=O)(=O)O)c4)c(O)c23)n1
• InChI: InChI=1S/C28H23ClFN7O16S5/c1-37(16-3-2-4-17(12-16)54(39,40)8-7-53-58(50,51)52)28-33-26(29)32-27(34-28)31-20-13-18(55(41,42)43)9-14-10-22(57(47,48)49)24(25(38)23(14)20)36-35-15-5-6-19(30)21(11-15)56(44,45)46/h2-6,9-13,38H,7-8H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,31,32,33,34)/b36-35+
• InChIKey: JDLJEYSHTKQFIL-ULDVOPSXSA-N
• XLogP: 3.78
• TPSA: 359.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.31
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of 5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 143998733) is 5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is CN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(F)c(S(=O)(=O)O)c4)c(O)c23)n1.

What is the InChIKey of 5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is JDLJEYSHTKQFIL-ULDVOPSXSA-N. The full InChI is InChI=1S/C28H23ClFN7O16S5/c1-37(16-3-2-4-17(12-16)54(39,40)8-7-53-58(50,51)52)28-33-26(29)32-27(34-28)31-20-13-18(55(41,42)43)9-14-10-22(57(47,48)49)24(25(38)23(14)20)36-35-15-5-6-19(30)21(11-15)56(44,45)46/h2-6,9-13,38H,7-8H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,31,32,33,34)/b36-35+.

What are the key properties of 5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 928.31 g/mol, XLogP of 3.78, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 143998733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).