decyl(dimethyl)azanium;hexanoate

C18H39NO2 — CID 87523798

IUPACdecyl(dimethyl)azanium;hexanoate
SMILESCCCCCC(=O)[O-].CCCCCCCCCC[NH+](C)C
InChIInChI=1S/C12H27N.C6H12O2/c1-4-5-6-7-8-9-10-11-12-13(2)3;1-2-3-4-5-6(7)8/h4-12H2,1-3H3;2-5H2,1H3,(H,7,8)
InChIKeyYREHVVICBQQSBJ-UHFFFAOYSA-N
MW301.52 g/mol
LogP2.59
Rot. Bonds13

About decyl(dimethyl)azanium;hexanoate

decyl(dimethyl)azanium;hexanoate (PubChem CID 87523798) has the molecular formula C18H39NO2 and a molecular weight of 301.52 g/mol. Its IUPAC name is decyl(dimethyl)azanium;hexanoate.

Molecular Properties

Compound Namedecyl(dimethyl)azanium;hexanoate
PubChem CID87523798
Molecular FormulaC18H39NO2
Molecular Weight301.52 g/mol
Exact Mass301.30
IUPAC Namedecyl(dimethyl)azanium;hexanoate
SMILESCCCCCC(=O)[O-].CCCCCCCCCC[NH+](C)C
InChIInChI=1S/C12H27N.C6H12O2/c1-4-5-6-7-8-9-10-11-12-13(2)3;1-2-3-4-5-6(7)8/h4-12H2,1-3H3;2-5H2,1H3,(H,7,8)
InChIKeyYREHVVICBQQSBJ-UHFFFAOYSA-N
XLogP2.59
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.52
LogP ≤ 52.59
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

dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
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 decyl(dimethyl)azanium;hexanoate?
The IUPAC name of decyl(dimethyl)azanium;hexanoate (CID 87523798) is decyl(dimethyl)azanium;hexanoate.
What is the SMILES notation for decyl(dimethyl)azanium;hexanoate?
The canonical SMILES for decyl(dimethyl)azanium;hexanoate is CCCCCC(=O)[O-].CCCCCCCCCC[NH+](C)C.
What is the InChIKey of decyl(dimethyl)azanium;hexanoate?
The InChIKey is YREHVVICBQQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C6H12O2/c1-4-5-6-7-8-9-10-11-12-13(2)3;1-2-3-4-5-6(7)8/h4-12H2,1-3H3;2-5H2,1H3,(H,7,8).
What are the key properties of decyl(dimethyl)azanium;hexanoate?
decyl(dimethyl)azanium;hexanoate has a molecular weight of 301.52 g/mol, XLogP of 2.59, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(dimethyl)azanium;hexanoate is sourced from PubChem (CID 87523798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).