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

C29H50N2O — CID 54509820

IUPAC1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone
SMILESCCCC1NCCN(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1C(C)=O
InChIInChI=1S/C29H50N2O/c1-8-12-28-29(27(7)32)31(22-20-30-28)21-19-26(6)18-11-17-25(5)16-10-15-24(4)14-9-13-23(2)3/h13,15,17,19,28-30H,8-12,14,16,18,20-22H2,1-7H3
InChIKeyYIHQSOMVWUIDMQ-UHFFFAOYSA-N
MW442.73 g/mol
LogP7.16
Rot. Bonds14

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

1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone (PubChem CID 54509820) has the molecular formula C29H50N2O and a molecular weight of 442.73 g/mol. Its IUPAC name is 1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone
PubChem CID54509820
Molecular FormulaC29H50N2O
Molecular Weight442.73 g/mol
Exact Mass442.39
IUPAC Name1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone
SMILESCCCC1NCCN(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1C(C)=O
InChIInChI=1S/C29H50N2O/c1-8-12-28-29(27(7)32)31(22-20-30-28)21-19-26(6)18-11-17-25(5)16-10-15-24(4)14-9-13-23(2)3/h13,15,17,19,28-30H,8-12,14,16,18,20-22H2,1-7H3
InChIKeyYIHQSOMVWUIDMQ-UHFFFAOYSA-N
XLogP7.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598243
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]piperazine
CID 70588103
(2E,6E,10E)-3,7,11,15-tetramethyl-1-piperazin-1-ylhexadeca-2,6,10,14-tetraen-1-one
CID 70430197
5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one
CID 70471801
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-ethylpiperazine
CID 2059248
1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,4-diazepane
CID 44514516
1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone
CID 54408686
2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 173450762
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782

Frequently Asked Questions

What is the IUPAC name of 1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone?
The IUPAC name of 1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone (CID 54509820) is 1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone.
What is the SMILES notation for 1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone?
The canonical SMILES for 1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone is CCCC1NCCN(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1C(C)=O.
What is the InChIKey of 1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone?
The InChIKey is YIHQSOMVWUIDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O/c1-8-12-28-29(27(7)32)31(22-20-30-28)21-19-26(6)18-11-17-25(5)16-10-15-24(4)14-9-13-23(2)3/h13,15,17,19,28-30H,8-12,14,16,18,20-22H2,1-7H3.
What are the key properties of 1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone?
1-[3-propyl-1-(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 7.16, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone is sourced from PubChem (CID 54509820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).