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

C29H50N2O — CID 18598239

IUPAC1-[1-propan-2-yl-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)CCN1C(C)C
InChIInChI=1S/C29H50N2O/c1-23(2)12-9-13-25(5)14-10-15-26(6)16-11-17-27(7)18-19-30-20-21-31(24(3)4)29(22-30)28(8)32/h12,14,16,18,24,29H,9-11,13,15,17,19-22H2,1-8H3/b25-14+,26-16+,27-18+
InChIKeyKKHAOXRMGBEFLZ-CQYMONOFSA-N
MW442.73 g/mol
LogP7.12
Rot. Bonds13

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

1-[1-propan-2-yl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 18598239) has the molecular formula C29H50N2O and a molecular weight of 442.73 g/mol. Its IUPAC name is 1-[1-propan-2-yl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-propan-2-yl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
PubChem CID18598239
Molecular FormulaC29H50N2O
Molecular Weight442.73 g/mol
Exact Mass442.39
IUPAC Name1-[1-propan-2-yl-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)CCN1C(C)C
InChIInChI=1S/C29H50N2O/c1-23(2)12-9-13-25(5)14-10-15-26(6)16-11-17-27(7)18-19-30-20-21-31(24(3)4)29(22-30)28(8)32/h12,14,16,18,24,29H,9-11,13,15,17,19-22H2,1-8H3/b25-14+,26-16+,27-18+
InChIKeyKKHAOXRMGBEFLZ-CQYMONOFSA-N
XLogP7.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.12
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-propan-2-yl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The IUPAC name of 1-[1-propan-2-yl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 18598239) is 1-[1-propan-2-yl-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-propan-2-yl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The canonical SMILES for 1-[1-propan-2-yl-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)CCN1C(C)C.
What is the InChIKey of 1-[1-propan-2-yl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The InChIKey is KKHAOXRMGBEFLZ-CQYMONOFSA-N. The full InChI is InChI=1S/C29H50N2O/c1-23(2)12-9-13-25(5)14-10-15-26(6)16-11-17-27(7)18-19-30-20-21-31(24(3)4)29(22-30)28(8)32/h12,14,16,18,24,29H,9-11,13,15,17,19-22H2,1-8H3/b25-14+,26-16+,27-18+.
What are the key properties of 1-[1-propan-2-yl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
1-[1-propan-2-yl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone has a molecular weight of 442.73 g/mol, XLogP of 7.12, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-propan-2-yl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 18598239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).