6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C35H30ClN11O9S3 — CID 144979852

About 6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 144979852) has the molecular formula C35H30ClN11O9S3 and a molecular weight of 880.35 g/mol. Its IUPAC name is 6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 144979852
• Molecular Formula: C35H30ClN11O9S3
• Molecular Weight: 880.35 g/mol
• Exact Mass: 879.11
• IUPAC Name: 6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: C=CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3cc(N(C)C)ccc3/N=N/c3ccc(/N=N/c4c(N)ccc5cc(S(=O)(=O)O)cc(O)c45)c(S(=O)(=O)O)c3)n2)cc1
• InChI: InChI=1S/C35H30ClN11O9S3/c1-4-57(49,50)23-10-6-20(7-11-23)38-34-40-33(36)41-35(42-34)39-28-17-22(47(2)3)9-14-26(28)44-43-21-8-13-27(30(16-21)59(54,55)56)45-46-32-25(37)12-5-19-15-24(58(51,52)53)18-29(48)31(19)32/h4-18,48H,1,37H2,2-3H3,(H,51,52,53)(H,54,55,56)(H2,38,39,40,41,42)/b44-43+,46-45+
• InChIKey: XFTMIBFYGQHJQQ-YDDOTXRDSA-N
• XLogP: 7.76
• TPSA: 304.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	880.35
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 144979852) is 6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is C=CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3cc(N(C)C)ccc3/N=N/c3ccc(/N=N/c4c(N)ccc5cc(S(=O)(=O)O)cc(O)c45)c(S(=O)(=O)O)c3)n2)cc1.

What is the InChIKey of 6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is XFTMIBFYGQHJQQ-YDDOTXRDSA-N. The full InChI is InChI=1S/C35H30ClN11O9S3/c1-4-57(49,50)23-10-6-20(7-11-23)38-34-40-33(36)41-35(42-34)39-28-17-22(47(2)3)9-14-26(28)44-43-21-8-13-27(30(16-21)59(54,55)56)45-46-32-25(37)12-5-19-15-24(58(51,52)53)18-29(48)31(19)32/h4-18,48H,1,37H2,2-3H3,(H,51,52,53)(H,54,55,56)(H2,38,39,40,41,42)/b44-43+,46-45+.

What are the key properties of 6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 880.35 g/mol, XLogP of 7.76, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 144979852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).