[2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide

C25H46BrNO2 — CID 173439808

IUPAC[2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide
SMILESBr.CCN(CC)CCC(CC=C(C)CCC=C(C)CCC=C(C)C)COC(C)=O
InChIInChI=1S/C25H45NO2.BrH/c1-8-26(9-2)19-18-25(20-28-24(7)27)17-16-23(6)15-11-14-22(5)13-10-12-21(3)4;/h12,14,16,25H,8-11,13,15,17-20H2,1-7H3;1H
InChIKeyVJHHQRUZIFHHIG-UHFFFAOYSA-N
MW472.55 g/mol
LogP7.28
Rot. Bonds15

About [2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide

[2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide (PubChem CID 173439808) has the molecular formula C25H46BrNO2 and a molecular weight of 472.55 g/mol. Its IUPAC name is [2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide.

Molecular Properties

Compound Name[2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide
PubChem CID173439808
Molecular FormulaC25H46BrNO2
Molecular Weight472.55 g/mol
Exact Mass471.27
IUPAC Name[2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide
SMILESBr.CCN(CC)CCC(CC=C(C)CCC=C(C)CCC=C(C)C)COC(C)=O
InChIInChI=1S/C25H45NO2.BrH/c1-8-26(9-2)19-18-25(20-28-24(7)27)17-16-23(6)15-11-14-22(5)13-10-12-21(3)4;/h12,14,16,25H,8-11,13,15,17-20H2,1-7H3;1H
InChIKeyVJHHQRUZIFHHIG-UHFFFAOYSA-N
XLogP7.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide 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

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
6,10,14-trimethyl-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)pentadeca-5,9,13-trien-1-ol
CID 54034221
[(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate
CID 101025386
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
1-N,1-N-diethyl-5-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]hexane-1,5-diamine
CID 90126668
ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
CID 78104769
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
CID 12742943
(5E)-6,10-dimethylundeca-5,9-dien-3-amine
CID 170888547
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245

Frequently Asked Questions

What is the IUPAC name of [2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide?
The IUPAC name of [2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide (CID 173439808) is [2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide.
What is the SMILES notation for [2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide?
The canonical SMILES for [2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide is Br.CCN(CC)CCC(CC=C(C)CCC=C(C)CCC=C(C)C)COC(C)=O.
What is the InChIKey of [2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide?
The InChIKey is VJHHQRUZIFHHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO2.BrH/c1-8-26(9-2)19-18-25(20-28-24(7)27)17-16-23(6)15-11-14-22(5)13-10-12-21(3)4;/h12,14,16,25H,8-11,13,15,17-20H2,1-7H3;1H.
What are the key properties of [2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide?
[2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide has a molecular weight of 472.55 g/mol, XLogP of 7.28, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(diethylamino)ethyl]-5,9,13-trimethyltetradeca-4,8,12-trienyl] acetate;hydrobromide is sourced from PubChem (CID 173439808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).