2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid

C27H21ClN6O4S — CID 158494441

About 2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid

2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid (PubChem CID 158494441) has the molecular formula C27H21ClN6O4S and a molecular weight of 561.02 g/mol. Its IUPAC name is 2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid
• PubChem CID: 158494441
• Molecular Formula: C27H21ClN6O4S
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.10
• IUPAC Name: 2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid
• SMILES: Nc1ccc2cccc(O)c2c1/N=N/c1ccc(Cc2nc(Cl)nc(Cc3ccccc3S(=O)(=O)O)n2)cc1
• InChI: InChI=1S/C27H21ClN6O4S/c28-27-31-23(30-24(32-27)15-18-4-1-2-7-22(18)39(36,37)38)14-16-8-11-19(12-9-16)33-34-26-20(29)13-10-17-5-3-6-21(35)25(17)26/h1-13,35H,14-15,29H2,(H,36,37,38)/b34-33+
• InChIKey: ZPVMMYSHHKOCNM-JEIPZWNWSA-N
• XLogP: 5.81
• TPSA: 164.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid?

The IUPAC name of 2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid (CID 158494441) is 2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid?

The canonical SMILES for 2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid is Nc1ccc2cccc(O)c2c1/N=N/c1ccc(Cc2nc(Cl)nc(Cc3ccccc3S(=O)(=O)O)n2)cc1.

What is the InChIKey of 2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid?

The InChIKey is ZPVMMYSHHKOCNM-JEIPZWNWSA-N. The full InChI is InChI=1S/C27H21ClN6O4S/c28-27-31-23(30-24(32-27)15-18-4-1-2-7-22(18)39(36,37)38)14-16-8-11-19(12-9-16)33-34-26-20(29)13-10-17-5-3-6-21(35)25(17)26/h1-13,35H,14-15,29H2,(H,36,37,38)/b34-33+.

What are the key properties of 2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid?

2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid has a molecular weight of 561.02 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]-6-chloro-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 158494441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).