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

C23H22ClN7O8S2 — CID 23520347

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

3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 23520347) has the molecular formula C23H22ClN7O8S2 and a molecular weight of 624.06 g/mol. Its IUPAC name is 3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 23520347
• Molecular Formula: C23H22ClN7O8S2
• Molecular Weight: 624.06 g/mol
• Exact Mass: 623.07
• IUPAC Name: 3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(C)cc1Nc1nc(Cl)nc(NCCO)n1
• InChI: InChI=1S/C23H22ClN7O8S2/c1-12-8-17(26-23-28-21(24)27-22(29-23)25-6-7-32)18(39-2)11-16(12)31-30-13-9-15-14(20(10-13)41(36,37)38)4-3-5-19(15)40(33,34)35/h3-5,8-11,32H,6-7H2,1-2H3,(H,33,34,35)(H,36,37,38)(H2,25,26,27,28,29)/b31-30+
• InChIKey: QUEUFFZXWGNSBR-NVQSTNCTSA-N
• XLogP: 4.05
• TPSA: 225.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.06
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
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 3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 23520347) is 3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

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

The canonical SMILES for 3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(C)cc1Nc1nc(Cl)nc(NCCO)n1.

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

The InChIKey is QUEUFFZXWGNSBR-NVQSTNCTSA-N. The full InChI is InChI=1S/C23H22ClN7O8S2/c1-12-8-17(26-23-28-21(24)27-22(29-23)25-6-7-32)18(39-2)11-16(12)31-30-13-9-15-14(20(10-13)41(36,37)38)4-3-5-19(15)40(33,34)35/h3-5,8-11,32H,6-7H2,1-2H3,(H,33,34,35)(H,36,37,38)(H2,25,26,27,28,29)/b31-30+.

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

3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 624.06 g/mol, XLogP of 4.05, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 23520347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).