carboxymethyl(trimethyl)azanium;hexadecanoate

C21H43NO4 — CID 127262286

IUPACcarboxymethyl(trimethyl)azanium;hexadecanoate
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
InChIKeyNPSWTJNLDMOFHZ-UHFFFAOYSA-N
MW373.58 g/mol
LogP3.99
Rot. Bonds16

About carboxymethyl(trimethyl)azanium;hexadecanoate

carboxymethyl(trimethyl)azanium;hexadecanoate (PubChem CID 127262286) has the molecular formula C21H43NO4 and a molecular weight of 373.58 g/mol. Its IUPAC name is carboxymethyl(trimethyl)azanium;hexadecanoate.

Molecular Properties

Compound Namecarboxymethyl(trimethyl)azanium;hexadecanoate
PubChem CID127262286
Molecular FormulaC21H43NO4
Molecular Weight373.58 g/mol
Exact Mass373.32
IUPAC Namecarboxymethyl(trimethyl)azanium;hexadecanoate
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
InChIKeyNPSWTJNLDMOFHZ-UHFFFAOYSA-N
XLogP3.99
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455
hexadecanoate;tetramethylazanium
CID 14251637
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
hexanoate;trimethyl(nonyl)azanium
CID 139992279
dimagnesium;tetrakis(octadecanoate);hexakis(octadecanoic acid)
CID 173319614
sodium;docosanoic acid;octadecanoate
CID 174660155
strontium;bis(octadecanoate);octadecanoic acid
CID 159373393
sodium;decanoic acid;dodecanoate
CID 159389890
magnesium;bis(octadecanoate);octadecanoic acid
CID 158576428
sodium;hexadecanoate;hexadecanoic acid
CID 159365282

Frequently Asked Questions

What is the IUPAC name of carboxymethyl(trimethyl)azanium;hexadecanoate?
The IUPAC name of carboxymethyl(trimethyl)azanium;hexadecanoate (CID 127262286) is carboxymethyl(trimethyl)azanium;hexadecanoate.
What is the SMILES notation for carboxymethyl(trimethyl)azanium;hexadecanoate?
The canonical SMILES for carboxymethyl(trimethyl)azanium;hexadecanoate is CCCCCCCCCCCCCCCC(=O)[O-].C[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl(trimethyl)azanium;hexadecanoate?
The InChIKey is NPSWTJNLDMOFHZ-UHFFFAOYSA-N. 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.
What are the key properties of carboxymethyl(trimethyl)azanium;hexadecanoate?
carboxymethyl(trimethyl)azanium;hexadecanoate has a molecular weight of 373.58 g/mol, XLogP of 3.99, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl(trimethyl)azanium;hexadecanoate is sourced from PubChem (CID 127262286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).