1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone

C30H52N2O — CID 18598245

About 1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone

1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 18598245) has the molecular formula C30H52N2O and a molecular weight of 456.76 g/mol. Its IUPAC name is 1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
• PubChem CID: 18598245
• Molecular Formula: C30H52N2O
• Molecular Weight: 456.76 g/mol
• Exact Mass: 456.41
• IUPAC Name: 1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
• SMILES: CCC1CNCC(CC)(C(C)=O)N1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C30H52N2O/c1-9-29-22-31-23-30(10-2,28(8)33)32(29)21-20-27(7)19-13-18-26(6)17-12-16-25(5)15-11-14-24(3)4/h14,16,18,20,29,31H,9-13,15,17,19,21-23H2,1-8H3/b25-16+,26-18+,27-20+
• InChIKey: ISZCPKDHAVEDKE-MNBAPKFSSA-N
• XLogP: 7.55
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.76
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?

The IUPAC name of 1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 18598245) is 1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

What is the SMILES notation for 1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?

The canonical SMILES for 1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is CCC1CNCC(CC)(C(C)=O)N1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.

What is the InChIKey of 1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?

The InChIKey is ISZCPKDHAVEDKE-MNBAPKFSSA-N. The full InChI is InChI=1S/C30H52N2O/c1-9-29-22-31-23-30(10-2,28(8)33)32(29)21-20-27(7)19-13-18-26(6)17-12-16-25(5)15-11-14-24(3)4/h14,16,18,20,29,31H,9-13,15,17,19,21-23H2,1-8H3/b25-16+,26-18+,27-20+.

What are the key properties of 1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?

1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone has a molecular weight of 456.76 g/mol, XLogP of 7.55, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-diethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 18598245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).