hexadecanoate;2-(trimethylazaniumyl)acetate

C21H42NO4- — CID 22242455

IUPAChexadecanoate;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCCCCCCCCCC(=O)[O-].C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C16H32O2.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-6(2,3)4-5(7)8/h2-15H2,1H3,(H,17,18);4H2,1-3H3/p-1
InChIKeyNPSWTJNLDMOFHZ-UHFFFAOYSA-M
MW372.57 g/mol
LogP2.66
Rot. Bonds16

About hexadecanoate;2-(trimethylazaniumyl)acetate

hexadecanoate;2-(trimethylazaniumyl)acetate (PubChem CID 22242455) has the molecular formula C21H42NO4- and a molecular weight of 372.57 g/mol. Its IUPAC name is hexadecanoate;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Namehexadecanoate;2-(trimethylazaniumyl)acetate
PubChem CID22242455
Molecular FormulaC21H42NO4-
Molecular Weight372.57 g/mol
Exact Mass372.31
IUPAC Namehexadecanoate;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCCCCCCCCCC(=O)[O-].C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C16H32O2.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-6(2,3)4-5(7)8/h2-15H2,1H3,(H,17,18);4H2,1-3H3/p-1
InChIKeyNPSWTJNLDMOFHZ-UHFFFAOYSA-M
XLogP2.66
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.57
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

carboxymethyl(trimethyl)azanium;hexadecanoate
CID 127262286
hexadecanoate;tetramethylazanium
CID 14251637
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
hexanoate;trimethyl(nonyl)azanium
CID 139992279
cesium nonanoate
CID 140771880
aluminum octanoate
CID 23176142
dimagnesium;tetrakis(octanoate)
CID 160745729
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554
manganese(2+);bis(tricosanoate)
CID 100951425

Frequently Asked Questions

What is the IUPAC name of hexadecanoate;2-(trimethylazaniumyl)acetate?
The IUPAC name of hexadecanoate;2-(trimethylazaniumyl)acetate (CID 22242455) is hexadecanoate;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for hexadecanoate;2-(trimethylazaniumyl)acetate?
The canonical SMILES for hexadecanoate;2-(trimethylazaniumyl)acetate is CCCCCCCCCCCCCCCC(=O)[O-].C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of hexadecanoate;2-(trimethylazaniumyl)acetate?
The InChIKey is NPSWTJNLDMOFHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32O2.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-6(2,3)4-5(7)8/h2-15H2,1H3,(H,17,18);4H2,1-3H3/p-1.
What are the key properties of hexadecanoate;2-(trimethylazaniumyl)acetate?
hexadecanoate;2-(trimethylazaniumyl)acetate has a molecular weight of 372.57 g/mol, XLogP of 2.66, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoate;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 22242455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).