3-acetyloxyhexyl-methyl-dioctylazanium bromide

C25H52BrNO2 — CID 88514379

IUPAC3-acetyloxyhexyl-methyl-dioctylazanium bromide
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCC(CCC)OC(C)=O.[Br-]
InChIInChI=1S/C25H52NO2.BrH/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;1H/q+1;/p-1
InChIKeyPISLTGALHRDUDK-UHFFFAOYSA-M
MW478.60 g/mol
LogP4.28
Rot. Bonds20

About 3-acetyloxyhexyl-methyl-dioctylazanium bromide

3-acetyloxyhexyl-methyl-dioctylazanium bromide (PubChem CID 88514379) has the molecular formula C25H52BrNO2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-acetyloxyhexyl-methyl-dioctylazanium bromide.

Molecular Properties

Compound Name3-acetyloxyhexyl-methyl-dioctylazanium bromide
PubChem CID88514379
Molecular FormulaC25H52BrNO2
Molecular Weight478.60 g/mol
Exact Mass477.32
IUPAC Name3-acetyloxyhexyl-methyl-dioctylazanium bromide
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCC(CCC)OC(C)=O.[Br-]
InChIInChI=1S/C25H52NO2.BrH/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;1H/q+1;/p-1
InChIKeyPISLTGALHRDUDK-UHFFFAOYSA-M
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.28
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
CID 54286053
(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
methyl-tri(undecyl)azanium bromide
CID 15066122
[(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
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
9-acetyloxyhexadecanoic acid
CID 134813994
[(4R)-4-acetyloxydecyl] acetate
CID 87160095

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxyhexyl-methyl-dioctylazanium bromide?
The IUPAC name of 3-acetyloxyhexyl-methyl-dioctylazanium bromide (CID 88514379) is 3-acetyloxyhexyl-methyl-dioctylazanium bromide.
What is the SMILES notation for 3-acetyloxyhexyl-methyl-dioctylazanium bromide?
The canonical SMILES for 3-acetyloxyhexyl-methyl-dioctylazanium bromide is CCCCCCCC[N+](C)(CCCCCCCC)CCC(CCC)OC(C)=O.[Br-].
What is the InChIKey of 3-acetyloxyhexyl-methyl-dioctylazanium bromide?
The InChIKey is PISLTGALHRDUDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H52NO2.BrH/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;1H/q+1;/p-1.
What are the key properties of 3-acetyloxyhexyl-methyl-dioctylazanium bromide?
3-acetyloxyhexyl-methyl-dioctylazanium bromide has a molecular weight of 478.60 g/mol, XLogP of 4.28, 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 bromide is sourced from PubChem (CID 88514379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).