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

C29H49BrN2O — CID 54408686

IUPAC1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone
SMILESCC(=O)C1CN(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCN1CCCBr
InChIInChI=1S/C29H49BrN2O/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)17-20-31-21-22-32(19-10-18-30)29(23-31)28(6)33/h11,13,15,17,29H,7-10,12,14,16,18-23H2,1-6H3
InChIKeyVSOGWPDOVTZXEX-UHFFFAOYSA-N
MW521.63 g/mol
LogP7.49
Rot. Bonds15

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

1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone (PubChem CID 54408686) has the molecular formula C29H49BrN2O and a molecular weight of 521.63 g/mol. Its IUPAC name is 1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone
PubChem CID54408686
Molecular FormulaC29H49BrN2O
Molecular Weight521.63 g/mol
Exact Mass520.30
IUPAC Name1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone
SMILESCC(=O)C1CN(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCN1CCCBr
InChIInChI=1S/C29H49BrN2O/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)17-20-31-21-22-32(19-10-18-30)29(23-31)28(6)33/h11,13,15,17,29H,7-10,12,14,16,18-23H2,1-6H3
InChIKeyVSOGWPDOVTZXEX-UHFFFAOYSA-N
XLogP7.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
26-bromo-2,6,10,15,19,23-hexamethylhexacosa-2,6,10,14,18,22-hexaene
CID 162298741
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-ethylpiperazine
CID 2059248
1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone
CID 86034685
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
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
1-[3-propyl-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone
CID 54509820
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
(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
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone?
The IUPAC name of 1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone (CID 54408686) is 1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone is CC(=O)C1CN(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCN1CCCBr.
What is the InChIKey of 1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone?
The InChIKey is VSOGWPDOVTZXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49BrN2O/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)17-20-31-21-22-32(19-10-18-30)29(23-31)28(6)33/h11,13,15,17,29H,7-10,12,14,16,18-23H2,1-6H3.
What are the key properties of 1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone?
1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone has a molecular weight of 521.63 g/mol, XLogP of 7.49, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone is sourced from PubChem (CID 54408686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).