3-dodecanoyloxypropyl(trimethyl)azanium

C18H38NO2+ — CID 11111693

IUPAC3-dodecanoyloxypropyl(trimethyl)azanium
SMILESCCCCCCCCCCCC(=O)OCCC[N+](C)(C)C
InChIInChI=1S/C18H38NO2/c1-5-6-7-8-9-10-11-12-13-15-18(20)21-17-14-16-19(2,3)4/h5-17H2,1-4H3/q+1
InChIKeyGMBQBFXMTAQDSZ-UHFFFAOYSA-N
MW300.51 g/mol
LogP4.55
Rot. Bonds14

About 3-dodecanoyloxypropyl(trimethyl)azanium

3-dodecanoyloxypropyl(trimethyl)azanium (PubChem CID 11111693) has the molecular formula C18H38NO2+ and a molecular weight of 300.51 g/mol. Its IUPAC name is 3-dodecanoyloxypropyl(trimethyl)azanium.

Molecular Properties

Compound Name3-dodecanoyloxypropyl(trimethyl)azanium
PubChem CID11111693
Molecular FormulaC18H38NO2+
Molecular Weight300.51 g/mol
Exact Mass300.29
IUPAC Name3-dodecanoyloxypropyl(trimethyl)azanium
SMILESCCCCCCCCCCCC(=O)OCCC[N+](C)(C)C
InChIInChI=1S/C18H38NO2/c1-5-6-7-8-9-10-11-12-13-15-18(20)21-17-14-16-19(2,3)4/h5-17H2,1-4H3/q+1
InChIKeyGMBQBFXMTAQDSZ-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632631
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium
CID 158201055
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426
dotriacontyl octadecanoate
CID 175696466
nonadecyl hexatriacontanoate
CID 168953130

Frequently Asked Questions

What is the IUPAC name of 3-dodecanoyloxypropyl(trimethyl)azanium?
The IUPAC name of 3-dodecanoyloxypropyl(trimethyl)azanium (CID 11111693) is 3-dodecanoyloxypropyl(trimethyl)azanium.
What is the SMILES notation for 3-dodecanoyloxypropyl(trimethyl)azanium?
The canonical SMILES for 3-dodecanoyloxypropyl(trimethyl)azanium is CCCCCCCCCCCC(=O)OCCC[N+](C)(C)C.
What is the InChIKey of 3-dodecanoyloxypropyl(trimethyl)azanium?
The InChIKey is GMBQBFXMTAQDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38NO2/c1-5-6-7-8-9-10-11-12-13-15-18(20)21-17-14-16-19(2,3)4/h5-17H2,1-4H3/q+1.
What are the key properties of 3-dodecanoyloxypropyl(trimethyl)azanium?
3-dodecanoyloxypropyl(trimethyl)azanium has a molecular weight of 300.51 g/mol, XLogP of 4.55, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecanoyloxypropyl(trimethyl)azanium is sourced from PubChem (CID 11111693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).