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

C29H50N2O — CID 18598243

IUPAC1-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCCCN1CCN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1C(C)=O
InChIInChI=1S/C29H50N2O/c1-8-19-31-22-21-30(23-29(31)28(7)32)20-18-27(6)17-11-16-26(5)15-10-14-25(4)13-9-12-24(2)3/h12,14,16,18,29H,8-11,13,15,17,19-23H2,1-7H3/b25-14+,26-16+,27-18+
InChIKeyWQQJXKPXPRBMQP-CQYMONOFSA-N
MW442.73 g/mol
LogP7.12
Rot. Bonds14

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

1-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 18598243) has the molecular formula C29H50N2O and a molecular weight of 442.73 g/mol. Its IUPAC name is 1-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
PubChem CID18598243
Molecular FormulaC29H50N2O
Molecular Weight442.73 g/mol
Exact Mass442.39
IUPAC Name1-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCCCN1CCN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1C(C)=O
InChIInChI=1S/C29H50N2O/c1-8-19-31-22-21-30(23-29(31)28(7)32)20-18-27(6)17-11-16-26(5)15-10-14-25(4)13-9-12-24(2)3/h12,14,16,18,29H,8-11,13,15,17,19-23H2,1-7H3/b25-14+,26-16+,27-18+
InChIKeyWQQJXKPXPRBMQP-CQYMONOFSA-N
XLogP7.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
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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Related Compounds

1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone
CID 54408686
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-ethylpiperazine
CID 2059248
1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone
CID 54509820
1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone
CID 86034685
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-propylpiperidin-4-amine
CID 39820519
5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one
CID 70472954
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]piperazine
CID 70588103
(3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 171146682
2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 173450762
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
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-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The IUPAC name of 1-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 18598243) is 1-[1-propyl-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-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The canonical SMILES for 1-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is CCCN1CCN(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-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The InChIKey is WQQJXKPXPRBMQP-CQYMONOFSA-N. The full InChI is InChI=1S/C29H50N2O/c1-8-19-31-22-21-30(23-29(31)28(7)32)20-18-27(6)17-11-16-26(5)15-10-14-25(4)13-9-12-24(2)3/h12,14,16,18,29H,8-11,13,15,17,19-23H2,1-7H3/b25-14+,26-16+,27-18+.
What are the key properties of 1-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
1-[1-propyl-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, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 18598243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).