1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone

C28H48N2O — CID 18598238

About 1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone

1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 18598238) has the molecular formula C28H48N2O and a molecular weight of 428.71 g/mol. Its IUPAC name is 1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
• PubChem CID: 18598238
• Molecular Formula: C28H48N2O
• Molecular Weight: 428.71 g/mol
• Exact Mass: 428.38
• IUPAC Name: 1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
• SMILES: CCN1CCN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1C(C)=O
• InChI: InChI=1S/C28H48N2O/c1-8-30-21-20-29(22-28(30)27(7)31)19-18-26(6)17-11-16-25(5)15-10-14-24(4)13-9-12-23(2)3/h12,14,16,18,28H,8-11,13,15,17,19-22H2,1-7H3/b24-14+,25-16+,26-18+
• InChIKey: JAUYYXVECPEDTL-HLXOCUMZSA-N
• XLogP: 6.73
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.71
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
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-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?

The IUPAC name of 1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 18598238) is 1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

What is the SMILES notation for 1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?

The canonical SMILES for 1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is CCN1CCN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1C(C)=O.

What is the InChIKey of 1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?

The InChIKey is JAUYYXVECPEDTL-HLXOCUMZSA-N. The full InChI is InChI=1S/C28H48N2O/c1-8-30-21-20-29(22-28(30)27(7)31)19-18-26(6)17-11-16-25(5)15-10-14-24(4)13-9-12-23(2)3/h12,14,16,18,28H,8-11,13,15,17,19-22H2,1-7H3/b24-14+,25-16+,26-18+.

What are the key properties of 1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?

1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone has a molecular weight of 428.71 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 18598238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).