6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine

C₂₄H₄₄N₁₀S₄ — CID 110191274

About 6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine

6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine (PubChem CID 110191274) has the molecular formula C₂₄H₄₄N₁₀S₄ and a molecular weight of 600.95 g/mol. Its IUPAC name is 6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 110191274
• Molecular Formula: C₂₄H₄₄N₁₀S₄
• Molecular Weight: 600.95 g/mol
• Exact Mass: 600.26
• IUPAC Name: 6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine
• SMILES: CCNc1nc(SSCCCCCCSSc2nc(NCC)nc(N(CC)CC)n2)nc(N(CC)CC)n1
• InChI: InChI=1S/C24H44N10S4/c1-7-25-19-27-21(33(9-3)10-4)31-23(29-19)37-35-17-15-13-14-16-18-36-38-24-30-20(26-8-2)28-22(32-24)34(11-5)12-6/h7-18H2,1-6H3,(H,25,27,29,31)(H,26,28,30,32)
• InChIKey: BARLBEYVYZNYHJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 107.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.95
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine (CID 110191274) is 6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine is CCNc1nc(SSCCCCCCSSc2nc(NCC)nc(N(CC)CC)n2)nc(N(CC)CC)n1.

What is the InChIKey of 6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine?

The InChIKey is BARLBEYVYZNYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N10S4/c1-7-25-19-27-21(33(9-3)10-4)31-23(29-19)37-35-17-15-13-14-16-18-36-38-24-30-20(26-8-2)28-22(32-24)34(11-5)12-6/h7-18H2,1-6H3,(H,25,27,29,31)(H,26,28,30,32).

What are the key properties of 6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine?

6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 600.95 g/mol, XLogP of 6.35, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 110191274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110191274 — identifiers, structure, computed properties (public domain)

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