2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine

C44H79N7O4 — CID 19090204

About 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine

2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 19090204) has the molecular formula C44H79N7O4 and a molecular weight of 770.16 g/mol. Its IUPAC name is 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine
• PubChem CID: 19090204
• Molecular Formula: C44H79N7O4
• Molecular Weight: 770.16 g/mol
• Exact Mass: 769.62
• IUPAC Name: 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine
• SMILES: CCCC(Nc1nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)nc(OCC2CO2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
• InChI: InChI=1S/C44H79N7O4/c1-11-19-36(31-25-41(3,4)50(42(5,6)26-31)54-33-21-15-13-16-22-33)45-38-47-39(49-40(48-38)53-30-35-29-52-35)46-37(20-12-2)32-27-43(7,8)51(44(9,10)28-32)55-34-23-17-14-18-24-34/h31-37H,11-30H2,1-10H3,(H2,45,46,47,48,49)
• InChIKey: SWHKJXTXKMJGLE-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 109.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.16
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine (CID 19090204) is 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine is CCCC(Nc1nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)nc(OCC2CO2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1.

What is the InChIKey of 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine?

The InChIKey is SWHKJXTXKMJGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79N7O4/c1-11-19-36(31-25-41(3,4)50(42(5,6)26-31)54-33-21-15-13-16-22-33)45-38-47-39(49-40(48-38)53-30-35-29-52-35)46-37(20-12-2)32-27-43(7,8)51(44(9,10)28-32)55-34-23-17-14-18-24-34/h31-37H,11-30H2,1-10H3,(H2,45,46,47,48,49).

What are the key properties of 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine?

2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 770.16 g/mol, XLogP of 9.88, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-(oxiran-2-ylmethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 19090204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).