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

C31H54N2O — CID 18598249

IUPAC1-[1-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCC(=O)C1CN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCN1CCC(C)C
InChIInChI=1S/C31H54N2O/c1-25(2)12-9-13-27(5)14-10-15-28(6)16-11-17-29(7)19-20-32-22-23-33(21-18-26(3)4)31(24-32)30(8)34/h12,14,16,19,26,31H,9-11,13,15,17-18,20-24H2,1-8H3/b27-14+,28-16+,29-19+
InChIKeyHLIIXATXLBKUCF-CSHJPGMYSA-N
MW470.79 g/mol
LogP7.75
Rot. Bonds15

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

1-[1-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 18598249) has the molecular formula C31H54N2O and a molecular weight of 470.79 g/mol. Its IUPAC name is 1-[1-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
PubChem CID18598249
Molecular FormulaC31H54N2O
Molecular Weight470.79 g/mol
Exact Mass470.42
IUPAC Name1-[1-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCC(=O)C1CN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCN1CCC(C)C
InChIInChI=1S/C31H54N2O/c1-25(2)12-9-13-27(5)14-10-15-28(6)16-11-17-29(7)19-20-32-22-23-33(21-18-26(3)4)31(24-32)30(8)34/h12,14,16,19,26,31H,9-11,13,15,17-18,20-24H2,1-8H3/b27-14+,28-16+,29-19+
InChIKeyHLIIXATXLBKUCF-CSHJPGMYSA-N
XLogP7.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.79
LogP ≤ 57.75
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-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The IUPAC name of 1-[1-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 18598249) is 1-[1-(3-methylbutyl)-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-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is CC(=O)C1CN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCN1CCC(C)C.
What is the InChIKey of 1-[1-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The InChIKey is HLIIXATXLBKUCF-CSHJPGMYSA-N. The full InChI is InChI=1S/C31H54N2O/c1-25(2)12-9-13-27(5)14-10-15-28(6)16-11-17-29(7)19-20-32-22-23-33(21-18-26(3)4)31(24-32)30(8)34/h12,14,16,19,26,31H,9-11,13,15,17-18,20-24H2,1-8H3/b27-14+,28-16+,29-19+.
What are the key properties of 1-[1-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
1-[1-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone has a molecular weight of 470.79 g/mol, XLogP of 7.75, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 18598249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).