4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C27H38N6O6S2 — CID 154115477

About 4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 154115477) has the molecular formula C27H38N6O6S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 154115477
• Molecular Formula: C27H38N6O6S2
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.23
• IUPAC Name: 4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: CCCCCCCCCCCCNc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)n1
• InChI: InChI=1S/C27H38N6O6S2/c1-2-3-4-5-6-7-8-9-10-11-20-28-25-31-26(29-21-12-16-23(17-13-21)40(34,35)36)33-27(32-25)30-22-14-18-24(19-15-22)41(37,38)39/h12-19H,2-11,20H2,1H3,(H,34,35,36)(H,37,38,39)(H3,28,29,30,31,32,33)
• InChIKey: BSXYETBBNUWKHA-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 183.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 154115477) is 4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CCCCCCCCCCCCNc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)n1.

What is the InChIKey of 4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is BSXYETBBNUWKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O6S2/c1-2-3-4-5-6-7-8-9-10-11-20-28-25-31-26(29-21-12-16-23(17-13-21)40(34,35)36)33-27(32-25)30-22-14-18-24(19-15-22)41(37,38)39/h12-19H,2-11,20H2,1H3,(H,34,35,36)(H,37,38,39)(H3,28,29,30,31,32,33).

What are the key properties of 4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 606.77 g/mol, XLogP of 6.18, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 154115477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).