(6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid

C32H24ClFN10O7S2 — CID 122425184

About (6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid

(6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid (PubChem CID 122425184) has the molecular formula C32H24ClFN10O7S2 and a molecular weight of 779.19 g/mol. Its IUPAC name is (6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: (6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid
• PubChem CID: 122425184
• Molecular Formula: C32H24ClFN10O7S2
• Molecular Weight: 779.19 g/mol
• Exact Mass: 778.09
• IUPAC Name: (6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid
• SMILES: Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(c2N)C(=O)/C(=N\Nc2cc(Nc4nc(F)nc(Nc5cccc(Cl)c5)n4)ccc2S(=O)(=O)O)C=C3)cc1
• InChI: InChI=1S/C32H24ClFN10O7S2/c1-16-5-8-19(9-6-16)41-44-28-25(53(49,50)51)13-17-7-11-22(29(45)26(17)27(28)35)42-43-23-15-21(10-12-24(23)52(46,47)48)37-32-39-30(34)38-31(40-32)36-20-4-2-3-18(33)14-20/h2-15,43H,35H2,1H3,(H,46,47,48)(H,49,50,51)(H2,36,37,38,39,40)/b42-22-,44-41+
• InChIKey: DTFFQWIXJGQONQ-GZIIOXQSSA-N
• XLogP: 6.63
• TPSA: 263.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	779.19
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid?

The IUPAC name of (6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid (CID 122425184) is (6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid.

What is the SMILES notation for (6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid?

The canonical SMILES for (6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid is Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(c2N)C(=O)/C(=N\Nc2cc(Nc4nc(F)nc(Nc5cccc(Cl)c5)n4)ccc2S(=O)(=O)O)C=C3)cc1.

What is the InChIKey of (6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid?

The InChIKey is DTFFQWIXJGQONQ-GZIIOXQSSA-N. The full InChI is InChI=1S/C32H24ClFN10O7S2/c1-16-5-8-19(9-6-16)41-44-28-25(53(49,50)51)13-17-7-11-22(29(45)26(17)27(28)35)42-43-23-15-21(10-12-24(23)52(46,47)48)37-32-39-30(34)38-31(40-32)36-20-4-2-3-18(33)14-20/h2-15,43H,35H2,1H3,(H,46,47,48)(H,49,50,51)(H2,36,37,38,39,40)/b42-22-,44-41+.

What are the key properties of (6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid?

(6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid has a molecular weight of 779.19 g/mol, XLogP of 6.63, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid is sourced from PubChem (CID 122425184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).