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

C28H48N2O — CID 18598231

IUPAC1-[2,6-dimethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCC(=O)C1(C)CNCC(C)N1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H48N2O/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-30-26(6)20-29-21-28(30,8)27(7)31/h12,14,16,18,26,29H,9-11,13,15,17,19-21H2,1-8H3/b23-14+,24-16+,25-18+
InChIKeyYFFSEWDNTGJMKN-WCGUESEVSA-N
MW428.71 g/mol
LogP6.77
Rot. Bonds12

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

1-[2,6-dimethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 18598231) has the molecular formula C28H48N2O and a molecular weight of 428.71 g/mol. Its IUPAC name is 1-[2,6-dimethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[2,6-dimethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
PubChem CID18598231
Molecular FormulaC28H48N2O
Molecular Weight428.71 g/mol
Exact Mass428.38
IUPAC Name1-[2,6-dimethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCC(=O)C1(C)CNCC(C)N1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H48N2O/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-30-26(6)20-29-21-28(30,8)27(7)31/h12,14,16,18,26,29H,9-11,13,15,17,19-21H2,1-8H3/b23-14+,24-16+,25-18+
InChIKeyYFFSEWDNTGJMKN-WCGUESEVSA-N
XLogP6.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.71
LogP ≤ 56.77
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-[2,6-dimethyl-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-dimethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 18598231) is 1-[2,6-dimethyl-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-dimethyl-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-dimethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is CC(=O)C1(C)CNCC(C)N1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-[2,6-dimethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The InChIKey is YFFSEWDNTGJMKN-WCGUESEVSA-N. The full InChI is InChI=1S/C28H48N2O/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-30-26(6)20-29-21-28(30,8)27(7)31/h12,14,16,18,26,29H,9-11,13,15,17,19-21H2,1-8H3/b23-14+,24-16+,25-18+.
What are the key properties of 1-[2,6-dimethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
1-[2,6-dimethyl-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 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 18598231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).