6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane

C26H44N4O7S2 — CID 174750524

About 6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane

6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane (PubChem CID 174750524) has the molecular formula C26H44N4O7S2 and a molecular weight of 588.79 g/mol. Its IUPAC name is 6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane.

Molecular Properties

• Compound Name: 6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane
• PubChem CID: 174750524
• Molecular Formula: C26H44N4O7S2
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.27
• IUPAC Name: 6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane
• SMILES: CC(C)(C)c1cc(NCc2nc(S(=O)(=O)O)nc(S(=O)(=O)O)n2)cc(C(C)(C)C)c1O.CCCCCCCC
• InChI: InChI=1S/C18H26N4O7S2.C8H18/c1-17(2,3)11-7-10(8-12(14(11)23)18(4,5)6)19-9-13-20-15(30(24,25)26)22-16(21-13)31(27,28)29;1-3-5-7-8-6-4-2/h7-8,19,23H,9H2,1-6H3,(H,24,25,26)(H,27,28,29);3-8H2,1-2H3
• InChIKey: LDHMUOOEDRBLOC-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 179.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane?

The IUPAC name of 6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane (CID 174750524) is 6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane.

What is the SMILES notation for 6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane?

The canonical SMILES for 6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane is CC(C)(C)c1cc(NCc2nc(S(=O)(=O)O)nc(S(=O)(=O)O)n2)cc(C(C)(C)C)c1O.CCCCCCCC.

What is the InChIKey of 6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane?

The InChIKey is LDHMUOOEDRBLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O7S2.C8H18/c1-17(2,3)11-7-10(8-12(14(11)23)18(4,5)6)19-9-13-20-15(30(24,25)26)22-16(21-13)31(27,28)29;1-3-5-7-8-6-4-2/h7-8,19,23H,9H2,1-6H3,(H,24,25,26)(H,27,28,29);3-8H2,1-2H3.

What are the key properties of 6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane?

6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane has a molecular weight of 588.79 g/mol, XLogP of 5.64, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane is sourced from PubChem (CID 174750524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).