3-acetyloxyhexyl-methyl-dioctylazanium

C25H52NO2+ — CID 54286053

IUPAC3-acetyloxyhexyl-methyl-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCC(CCC)OC(C)=O
InChIInChI=1S/C25H52NO2/c1-6-9-11-13-15-17-21-26(5,22-18-16-14-12-10-7-2)23-20-25(19-8-3)28-24(4)27/h25H,6-23H2,1-5H3/q+1
InChIKeyRUELONNJPIWTKQ-UHFFFAOYSA-N
MW398.70 g/mol
LogP7.28
Rot. Bonds20

About 3-acetyloxyhexyl-methyl-dioctylazanium

3-acetyloxyhexyl-methyl-dioctylazanium (PubChem CID 54286053) has the molecular formula C25H52NO2+ and a molecular weight of 398.70 g/mol. Its IUPAC name is 3-acetyloxyhexyl-methyl-dioctylazanium.

Molecular Properties

Compound Name3-acetyloxyhexyl-methyl-dioctylazanium
PubChem CID54286053
Molecular FormulaC25H52NO2+
Molecular Weight398.70 g/mol
Exact Mass398.40
IUPAC Name3-acetyloxyhexyl-methyl-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCC(CCC)OC(C)=O
InChIInChI=1S/C25H52NO2/c1-6-9-11-13-15-17-21-26(5,22-18-16-14-12-10-7-2)23-20-25(19-8-3)28-24(4)27/h25H,6-23H2,1-5H3/q+1
InChIKeyRUELONNJPIWTKQ-UHFFFAOYSA-N
XLogP7.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 57.28
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

3-acetyloxyhexyl-methyl-dioctylazanium bromide
CID 88514379
(313C)heptan-4-yl acetate
CID 117065532
2-acetyloxydecyl-dimethyl-octylazanium
CID 88514378
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
[(3S)-nonan-3-yl] acetate
CID 76967958
methyl(trioctyl)azanium;hydrochloride
CID 174428259
[2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate
CID 88693102
9-acetyloxyhexadecanoic acid
CID 134813994
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
9-methyldodecan-6-yl acetate
CID 10657820
9-acetyloxydocosanoic acid
CID 86038226

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxyhexyl-methyl-dioctylazanium?
The IUPAC name of 3-acetyloxyhexyl-methyl-dioctylazanium (CID 54286053) is 3-acetyloxyhexyl-methyl-dioctylazanium.
What is the SMILES notation for 3-acetyloxyhexyl-methyl-dioctylazanium?
The canonical SMILES for 3-acetyloxyhexyl-methyl-dioctylazanium is CCCCCCCC[N+](C)(CCCCCCCC)CCC(CCC)OC(C)=O.
What is the InChIKey of 3-acetyloxyhexyl-methyl-dioctylazanium?
The InChIKey is RUELONNJPIWTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52NO2/c1-6-9-11-13-15-17-21-26(5,22-18-16-14-12-10-7-2)23-20-25(19-8-3)28-24(4)27/h25H,6-23H2,1-5H3/q+1.
What are the key properties of 3-acetyloxyhexyl-methyl-dioctylazanium?
3-acetyloxyhexyl-methyl-dioctylazanium has a molecular weight of 398.70 g/mol, XLogP of 7.28, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxyhexyl-methyl-dioctylazanium is sourced from PubChem (CID 54286053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).