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

C30H52N2O — CID 18598241

IUPAC1-[1-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCCCCN1CCN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1C(C)=O
InChIInChI=1S/C30H52N2O/c1-8-9-20-32-23-22-31(24-30(32)29(7)33)21-19-28(6)18-12-17-27(5)16-11-15-26(4)14-10-13-25(2)3/h13,15,17,19,30H,8-12,14,16,18,20-24H2,1-7H3/b26-15+,27-17+,28-19+
InChIKeyFAWQWGFFDJQGQG-YVOIHKRUSA-N
MW456.76 g/mol
LogP7.51
Rot. Bonds15

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

1-[1-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 18598241) has the molecular formula C30H52N2O and a molecular weight of 456.76 g/mol. Its IUPAC name is 1-[1-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
PubChem CID18598241
Molecular FormulaC30H52N2O
Molecular Weight456.76 g/mol
Exact Mass456.41
IUPAC Name1-[1-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCCCCN1CCN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1C(C)=O
InChIInChI=1S/C30H52N2O/c1-8-9-20-32-23-22-31(24-30(32)29(7)33)21-19-28(6)18-12-17-27(5)16-11-15-26(4)14-10-13-25(2)3/h13,15,17,19,30H,8-12,14,16,18,20-24H2,1-7H3/b26-15+,27-17+,28-19+
InChIKeyFAWQWGFFDJQGQG-YVOIHKRUSA-N
XLogP7.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.51
H-Bond Donors ≤ 50
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-[1-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The IUPAC name of 1-[1-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 18598241) is 1-[1-butyl-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-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The canonical SMILES for 1-[1-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is CCCCN1CCN(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-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The InChIKey is FAWQWGFFDJQGQG-YVOIHKRUSA-N. The full InChI is InChI=1S/C30H52N2O/c1-8-9-20-32-23-22-31(24-30(32)29(7)33)21-19-28(6)18-12-17-27(5)16-11-15-26(4)14-10-13-25(2)3/h13,15,17,19,30H,8-12,14,16,18,20-24H2,1-7H3/b26-15+,27-17+,28-19+.
What are the key properties of 1-[1-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
1-[1-butyl-4-[(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 7.51, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 18598241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).