5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid

C19H14ClN7O7S2 — CID 136703984

About 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid

5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid (PubChem CID 136703984) has the molecular formula C19H14ClN7O7S2 and a molecular weight of 551.95 g/mol. Its IUPAC name is 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
• PubChem CID: 136703984
• Molecular Formula: C19H14ClN7O7S2
• Molecular Weight: 551.95 g/mol
• Exact Mass: 551.01
• IUPAC Name: 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
• SMILES: Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4)c(O)c23)n1
• InChI: InChI=1S/C19H14ClN7O7S2/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10/h1-8,28H,(H,29,30,31)(H,32,33,34)(H3,21,22,23,24,25)/b27-26+
• InChIKey: WABVWKUSOLUIDY-CYYJNZCTSA-N
• XLogP: 3.62
• TPSA: 230.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.95
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid (CID 136703984) is 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid is Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4)c(O)c23)n1.

What is the InChIKey of 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?

The InChIKey is WABVWKUSOLUIDY-CYYJNZCTSA-N. The full InChI is InChI=1S/C19H14ClN7O7S2/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10/h1-8,28H,(H,29,30,31)(H,32,33,34)(H3,21,22,23,24,25)/b27-26+.

What are the key properties of 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?

5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid has a molecular weight of 551.95 g/mol, XLogP of 3.62, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136703984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).