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

C21H17ClN6O9S2 — CID 136694630

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

5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136694630) has the molecular formula C21H17ClN6O9S2 and a molecular weight of 596.99 g/mol. Its IUPAC name is 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 136694630
• Molecular Formula: C21H17ClN6O9S2
• Molecular Weight: 596.99 g/mol
• Exact Mass: 596.02
• IUPAC Name: 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: COc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(OC)n4)c3c2O)cc1
• InChI: InChI=1S/C21H17ClN6O9S2/c1-36-12-5-3-11(4-6-12)27-28-17-15(39(33,34)35)8-10-7-13(38(30,31)32)9-14(16(10)18(17)29)23-20-24-19(22)25-21(26-20)37-2/h3-9,29H,1-2H3,(H,30,31,32)(H,33,34,35)(H,23,24,25,26)/b28-27+
• InChIKey: HAIBYEBTGHIAPH-BYYHNAKLSA-N
• XLogP: 4.05
• TPSA: 222.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.99
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 136694630) is 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid is COc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(OC)n4)c3c2O)cc1.

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

The InChIKey is HAIBYEBTGHIAPH-BYYHNAKLSA-N. The full InChI is InChI=1S/C21H17ClN6O9S2/c1-36-12-5-3-11(4-6-12)27-28-17-15(39(33,34)35)8-10-7-13(38(30,31)32)9-14(16(10)18(17)29)23-20-24-19(22)25-21(26-20)37-2/h3-9,29H,1-2H3,(H,30,31,32)(H,33,34,35)(H,23,24,25,26)/b28-27+.

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

5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 596.99 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136694630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).