2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine

C39H70N6O8 — CID 70126144

About 2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 70126144) has the molecular formula C39H70N6O8 and a molecular weight of 751.02 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 70126144
• Molecular Formula: C39H70N6O8
• Molecular Weight: 751.02 g/mol
• Exact Mass: 750.53
• IUPAC Name: 2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCCCCCCCCCCNc1nc(N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)nc(N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)n1
• InChI: InChI=1S/C39H70N6O8/c1-10-11-12-13-14-15-16-17-18-19-20-40-33-41-34(44(29-21-46-36(2,3)47-22-29)30-23-48-37(4,5)49-24-30)43-35(42-33)45(31-25-50-38(6,7)51-26-31)32-27-52-39(8,9)53-28-32/h29-32H,10-28H2,1-9H3,(H,40,41,42,43)
• InChIKey: CCQYFWPEQDFMFW-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 131.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.02
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine (CID 70126144) is 2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCCNc1nc(N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)nc(N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)n1.

What is the InChIKey of 2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine?

The InChIKey is CCQYFWPEQDFMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70N6O8/c1-10-11-12-13-14-15-16-17-18-19-20-40-33-41-34(44(29-21-46-36(2,3)47-22-29)30-23-48-37(4,5)49-24-30)43-35(42-33)45(31-25-50-38(6,7)51-26-31)32-27-52-39(8,9)53-28-32/h29-32H,10-28H2,1-9H3,(H,40,41,42,43).

What are the key properties of 2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine?

2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 751.02 g/mol, XLogP of 6.42, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N,4-N,4-N-tetrakis(2,2-dimethyl-1,3-dioxan-5-yl)-6-N-dodecyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 70126144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).