dimethyl(octadecyl)azanium;hexadecanoate

C36H75NO2 — CID 21223193

IUPACdimethyl(octadecyl)azanium;hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC[NH+](C)C
InChIInChI=1S/C20H43N.C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-20H2,1-3H3;2-15H2,1H3,(H,17,18)
InChIKeyGIFASMIJBHVQRZ-UHFFFAOYSA-N
MW554.00 g/mol
LogP9.61
Rot. Bonds31

About dimethyl(octadecyl)azanium;hexadecanoate

dimethyl(octadecyl)azanium;hexadecanoate (PubChem CID 21223193) has the molecular formula C36H75NO2 and a molecular weight of 554.00 g/mol. Its IUPAC name is dimethyl(octadecyl)azanium;hexadecanoate.

Molecular Properties

Compound Namedimethyl(octadecyl)azanium;hexadecanoate
PubChem CID21223193
Molecular FormulaC36H75NO2
Molecular Weight554.00 g/mol
Exact Mass553.58
IUPAC Namedimethyl(octadecyl)azanium;hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC[NH+](C)C
InChIInChI=1S/C20H43N.C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-20H2,1-3H3;2-15H2,1H3,(H,17,18)
InChIKeyGIFASMIJBHVQRZ-UHFFFAOYSA-N
XLogP9.61
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.00
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decyl(dimethyl)azanium;hexanoate
CID 87523798
butanoate;dimethyl(octadecyl)azanium
CID 139671135
2-hydroxyethyl(dimethyl)azanium;octanoate
CID 57346607
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
ethyl-methyl-tetradecylazanium;octadecanoate
CID 134501498
tetrakis(decanoate);osmium(4+)
CID 162078983
pentakis(cadmium(2+));decakis(decanoate)
CID 157126862
potassium pentadecanoate
CID 23696764
trimagnesium;tris(octadecanoate)
CID 159626374
calcium;hexadecanoate;octadecanoate
CID 22065418

Frequently Asked Questions

What is the IUPAC name of dimethyl(octadecyl)azanium;hexadecanoate?
The IUPAC name of dimethyl(octadecyl)azanium;hexadecanoate (CID 21223193) is dimethyl(octadecyl)azanium;hexadecanoate.
What is the SMILES notation for dimethyl(octadecyl)azanium;hexadecanoate?
The canonical SMILES for dimethyl(octadecyl)azanium;hexadecanoate is CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC[NH+](C)C.
What is the InChIKey of dimethyl(octadecyl)azanium;hexadecanoate?
The InChIKey is GIFASMIJBHVQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-20H2,1-3H3;2-15H2,1H3,(H,17,18).
What are the key properties of dimethyl(octadecyl)azanium;hexadecanoate?
dimethyl(octadecyl)azanium;hexadecanoate has a molecular weight of 554.00 g/mol, XLogP of 9.61, 31 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(octadecyl)azanium;hexadecanoate is sourced from PubChem (CID 21223193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).