4-N,6-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-2-N,2-N-bis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine

C45H84N8O4 — CID 19090231

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

4-N,6-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-2-N,2-N-bis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 19090231) has the molecular formula C45H84N8O4 and a molecular weight of 801.22 g/mol. Its IUPAC name is 4-N,6-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-2-N,2-N-bis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N,6-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-2-N,2-N-bis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 19090231
• Molecular Formula: C45H84N8O4
• Molecular Weight: 801.22 g/mol
• Exact Mass: 800.66
• IUPAC Name: 4-N,6-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-2-N,2-N-bis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCC(Nc1nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)nc(N(COC)COC)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
• InChI: InChI=1S/C45H84N8O4/c1-13-21-37(33-27-42(3,4)52(43(5,6)28-33)56-35-23-17-15-18-24-35)46-39-48-40(50-41(49-39)51(31-54-11)32-55-12)47-38(22-14-2)34-29-44(7,8)53(45(9,10)30-34)57-36-25-19-16-20-26-36/h33-38H,13-32H2,1-12H3,(H2,46,47,48,49,50)
• InChIKey: FLZGGVCHAAIASC-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 109.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.22
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-N,6-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-2-N,2-N-bis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 19090231) is 4-N,6-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-2-N,2-N-bis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine.

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

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

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

The InChIKey is FLZGGVCHAAIASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84N8O4/c1-13-21-37(33-27-42(3,4)52(43(5,6)28-33)56-35-23-17-15-18-24-35)46-39-48-40(50-41(49-39)51(31-54-11)32-55-12)47-38(22-14-2)34-29-44(7,8)53(45(9,10)30-34)57-36-25-19-16-20-26-36/h33-38H,13-32H2,1-12H3,(H2,46,47,48,49,50).

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

4-N,6-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-2-N,2-N-bis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 801.22 g/mol, XLogP of 10.11, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,6-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-2-N,2-N-bis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 19090231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).