methyl(trioctyl)azanium formate

C26H55NO2 — CID 71332954

IUPACmethyl(trioctyl)azanium formate
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=C[O-]
InChIInChI=1S/C25H54N.CH2O2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;2-1-3/h5-25H2,1-4H3;1H,(H,2,3)/q+1;/p-1
InChIKeyCECWRXGFOKCKTO-UHFFFAOYSA-M
MW413.73 g/mol
LogP6.88
Rot. Bonds21

About methyl(trioctyl)azanium formate

methyl(trioctyl)azanium formate (PubChem CID 71332954) has the molecular formula C26H55NO2 and a molecular weight of 413.73 g/mol. Its IUPAC name is methyl(trioctyl)azanium formate.

Molecular Properties

Compound Namemethyl(trioctyl)azanium formate
PubChem CID71332954
Molecular FormulaC26H55NO2
Molecular Weight413.73 g/mol
Exact Mass413.42
IUPAC Namemethyl(trioctyl)azanium formate
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=C[O-]
InChIInChI=1S/C25H54N.CH2O2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;2-1-3/h5-25H2,1-4H3;1H,(H,2,3)/q+1;/p-1
InChIKeyCECWRXGFOKCKTO-UHFFFAOYSA-M
XLogP6.88
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl(nonyl)azanium formate
CID 87856984
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
methyl-tri(nonyl)azanium iodide
CID 88652767
butyl-dodecyl-methyl-octylazanium
CID 71382086
triheptyl(methyl)azanium hydroxide
CID 87534234
trihexyl(methyl)azanium iodide
CID 87252050
methyl(trioctyl)azanium;hydrochloride
CID 174428259
azane;methyl-tri(tetradecyl)azanium
CID 172739350
methyl-tri(undecyl)azanium bromide
CID 15066122

Frequently Asked Questions

What is the IUPAC name of methyl(trioctyl)azanium formate?
The IUPAC name of methyl(trioctyl)azanium formate (CID 71332954) is methyl(trioctyl)azanium formate.
What is the SMILES notation for methyl(trioctyl)azanium formate?
The canonical SMILES for methyl(trioctyl)azanium formate is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=C[O-].
What is the InChIKey of methyl(trioctyl)azanium formate?
The InChIKey is CECWRXGFOKCKTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N.CH2O2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;2-1-3/h5-25H2,1-4H3;1H,(H,2,3)/q+1;/p-1.
What are the key properties of methyl(trioctyl)azanium formate?
methyl(trioctyl)azanium formate has a molecular weight of 413.73 g/mol, XLogP of 6.88, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(trioctyl)azanium formate is sourced from PubChem (CID 71332954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).