4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane

C24H26N6O7S2 — CID 136652704

About 4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane

4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane (PubChem CID 136652704) has the molecular formula C24H26N6O7S2 and a molecular weight of 574.64 g/mol. Its IUPAC name is 4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane.

Molecular Properties

• Compound Name: 4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
• PubChem CID: 136652704
• Molecular Formula: C24H26N6O7S2
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.13
• IUPAC Name: 4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
• SMILES: CC.Cc1nc(C)nc(N(C)c2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccccc4)c(O)c23)n1
• InChI: InChI=1S/C22H20N6O7S2.C2H6/c1-12-23-13(2)25-22(24-12)28(3)17-11-16(37(31,32)33)9-14-10-18(36-35-34-30)20(21(29)19(14)17)27-26-15-7-5-4-6-8-15;1-2/h4-11,29-30H,1-3H3,(H,31,32,33);1-2H3/b27-26+
• InChIKey: MINNWVZAMDNJTH-JGUILPGDSA-N
• XLogP: 6.23
• TPSA: 179.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane?

The IUPAC name of 4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane (CID 136652704) is 4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane.

What is the SMILES notation for 4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane?

The canonical SMILES for 4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane is CC.Cc1nc(C)nc(N(C)c2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccccc4)c(O)c23)n1.

What is the InChIKey of 4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane?

The InChIKey is MINNWVZAMDNJTH-JGUILPGDSA-N. The full InChI is InChI=1S/C22H20N6O7S2.C2H6/c1-12-23-13(2)25-22(24-12)28(3)17-11-16(37(31,32)33)9-14-10-18(36-35-34-30)20(21(29)19(14)17)27-26-15-7-5-4-6-8-15;1-2/h4-11,29-30H,1-3H3,(H,31,32,33);1-2H3/b27-26+;.

What are the key properties of 4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane?

4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane has a molecular weight of 574.64 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane is sourced from PubChem (CID 136652704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).