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

C22H19ClN6O11S3 — CID 136694633

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

5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136694633) has the molecular formula C22H19ClN6O11S3 and a molecular weight of 675.08 g/mol. Its IUPAC name is 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)phenyl]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-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 136694633
• Molecular Formula: C22H19ClN6O11S3
• Molecular Weight: 675.08 g/mol
• Exact Mass: 674.00
• IUPAC Name: 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: COc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCO)cc4)c(O)c23)n1
• InChI: InChI=1S/C22H19ClN6O11S3/c1-40-22-26-20(23)25-21(27-22)24-15-10-14(42(34,35)36)8-11-9-16(43(37,38)39)18(19(31)17(11)15)29-28-12-2-4-13(5-3-12)41(32,33)7-6-30/h2-5,8-10,30-31H,6-7H2,1H3,(H,34,35,36)(H,37,38,39)(H,24,25,26,27)/b29-28+
• InChIKey: CJULITROHSIAAC-ZQHSETAFSA-N
• XLogP: 2.81
• TPSA: 267.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.08
LogP ≤ 5	2.81
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 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)phenyl]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-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 136694633) is 5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)phenyl]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-(2-hydroxyethylsulfonyl)phenyl]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-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is COc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCO)cc4)c(O)c23)n1.

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

The InChIKey is CJULITROHSIAAC-ZQHSETAFSA-N. The full InChI is InChI=1S/C22H19ClN6O11S3/c1-40-22-26-20(23)25-21(27-22)24-15-10-14(42(34,35)36)8-11-9-16(43(37,38)39)18(19(31)17(11)15)29-28-12-2-4-13(5-3-12)41(32,33)7-6-30/h2-5,8-10,30-31H,6-7H2,1H3,(H,34,35,36)(H,37,38,39)(H,24,25,26,27)/b29-28+.

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

5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 675.08 g/mol, XLogP of 2.81, 10 rotatable bonds, 5 hydrogen bond donors, and 15 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-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136694633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).