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

C28H48N2O — CID 18598232

IUPAC1-[2-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCCC1(C(C)=O)CNCCN1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H48N2O/c1-8-28(27(7)31)22-29-19-21-30(28)20-18-26(6)17-11-16-25(5)15-10-14-24(4)13-9-12-23(2)3/h12,14,16,18,29H,8-11,13,15,17,19-22H2,1-7H3/b24-14+,25-16+,26-18+
InChIKeyHEFYOOCVEIIWIA-HLXOCUMZSA-N
MW428.71 g/mol
LogP6.78
Rot. Bonds13

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

1-[2-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 18598232) has the molecular formula C28H48N2O and a molecular weight of 428.71 g/mol. Its IUPAC name is 1-[2-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[2-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
PubChem CID18598232
Molecular FormulaC28H48N2O
Molecular Weight428.71 g/mol
Exact Mass428.38
IUPAC Name1-[2-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCCC1(C(C)=O)CNCCN1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H48N2O/c1-8-28(27(7)31)22-29-19-21-30(28)20-18-26(6)17-11-16-25(5)15-10-14-24(4)13-9-12-23(2)3/h12,14,16,18,29H,8-11,13,15,17,19-22H2,1-7H3/b24-14+,25-16+,26-18+
InChIKeyHEFYOOCVEIIWIA-HLXOCUMZSA-N
XLogP6.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.71
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The IUPAC name of 1-[2-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 18598232) is 1-[2-ethyl-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-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The canonical SMILES for 1-[2-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is CCC1(C(C)=O)CNCCN1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-[2-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The InChIKey is HEFYOOCVEIIWIA-HLXOCUMZSA-N. The full InChI is InChI=1S/C28H48N2O/c1-8-28(27(7)31)22-29-19-21-30(28)20-18-26(6)17-11-16-25(5)15-10-14-24(4)13-9-12-23(2)3/h12,14,16,18,29H,8-11,13,15,17,19-22H2,1-7H3/b24-14+,25-16+,26-18+.
What are the key properties of 1-[2-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
1-[2-ethyl-1-[(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 6.78, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 18598232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).