heptadecanoyloxymethyl(trimethyl)azanium

C21H44NO2+ — CID 71442108

IUPACheptadecanoyloxymethyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCC(=O)OC[N+](C)(C)C
InChIInChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)24-20-22(2,3)4/h5-20H2,1-4H3/q+1
InChIKeyIHXLBHQDXLTPEL-UHFFFAOYSA-N
MW342.59 g/mol
LogP6.06
Rot. Bonds17

About heptadecanoyloxymethyl(trimethyl)azanium

heptadecanoyloxymethyl(trimethyl)azanium (PubChem CID 71442108) has the molecular formula C21H44NO2+ and a molecular weight of 342.59 g/mol. Its IUPAC name is heptadecanoyloxymethyl(trimethyl)azanium.

Molecular Properties

Compound Nameheptadecanoyloxymethyl(trimethyl)azanium
PubChem CID71442108
Molecular FormulaC21H44NO2+
Molecular Weight342.59 g/mol
Exact Mass342.34
IUPAC Nameheptadecanoyloxymethyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCC(=O)OC[N+](C)(C)C
InChIInChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)24-20-22(2,3)4/h5-20H2,1-4H3/q+1
InChIKeyIHXLBHQDXLTPEL-UHFFFAOYSA-N
XLogP6.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze heptadecanoyloxymethyl(trimethyl)azanium 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

trimethyl(octanoyloxymethyl)azanium
CID 20552758
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
decanoyloxymethyl(triethyl)azanium bromide
CID 20552738
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
ethyl undecanoate
CID 12327
2-henicosanoyloxyethyl henicosanoate
CID 54483902
pentakis(ethyl octanoate);hexane
CID 173194775
CID 87572227
CID 87572227
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
hydroxymethyl tetratriacontanoate
CID 141312892

Frequently Asked Questions

What is the IUPAC name of heptadecanoyloxymethyl(trimethyl)azanium?
The IUPAC name of heptadecanoyloxymethyl(trimethyl)azanium (CID 71442108) is heptadecanoyloxymethyl(trimethyl)azanium.
What is the SMILES notation for heptadecanoyloxymethyl(trimethyl)azanium?
The canonical SMILES for heptadecanoyloxymethyl(trimethyl)azanium is CCCCCCCCCCCCCCCCC(=O)OC[N+](C)(C)C.
What is the InChIKey of heptadecanoyloxymethyl(trimethyl)azanium?
The InChIKey is IHXLBHQDXLTPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)24-20-22(2,3)4/h5-20H2,1-4H3/q+1.
What are the key properties of heptadecanoyloxymethyl(trimethyl)azanium?
heptadecanoyloxymethyl(trimethyl)azanium has a molecular weight of 342.59 g/mol, XLogP of 6.06, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecanoyloxymethyl(trimethyl)azanium is sourced from PubChem (CID 71442108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).