7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid

C26H20ClN9O9S3 — CID 102240210

About 7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid

7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid (PubChem CID 102240210) has the molecular formula C26H20ClN9O9S3 and a molecular weight of 734.15 g/mol. Its IUPAC name is 7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
• PubChem CID: 102240210
• Molecular Formula: C26H20ClN9O9S3
• Molecular Weight: 734.15 g/mol
• Exact Mass: 733.02
• IUPAC Name: 7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
• SMILES: Cc1cc(/N=N/c2ccc(Nc3nc(N)nc(Cl)n3)cc2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
• InChI: InChI=1S/C26H20ClN9O9S3/c1-13-8-16(34-33-15-4-2-14(3-5-15)29-26-31-24(27)30-25(28)32-26)6-7-21(13)36-35-17-9-19-20(22(10-17)47(40,41)42)11-18(46(37,38)39)12-23(19)48(43,44)45/h2-12H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H3,28,29,30,31,32)/b34-33+,36-35+
• InChIKey: XDXZUOFNYHIOHM-WXBFSDFVSA-N
• XLogP: 5.88
• TPSA: 289.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.15
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid?

The IUPAC name of 7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid (CID 102240210) is 7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid.

What is the SMILES notation for 7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid?

The canonical SMILES for 7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid is Cc1cc(/N=N/c2ccc(Nc3nc(N)nc(Cl)n3)cc2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.

What is the InChIKey of 7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid?

The InChIKey is XDXZUOFNYHIOHM-WXBFSDFVSA-N. The full InChI is InChI=1S/C26H20ClN9O9S3/c1-13-8-16(34-33-15-4-2-14(3-5-15)29-26-31-24(27)30-25(28)32-26)6-7-21(13)36-35-17-9-19-20(22(10-17)47(40,41)42)11-18(46(37,38)39)12-23(19)48(43,44)45/h2-12H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H3,28,29,30,31,32)/b34-33+,36-35+.

What are the key properties of 7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid?

7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 734.15 g/mol, XLogP of 5.88, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 102240210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).