2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid

C22H44NO3+ — CID 58880786

IUPAC2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid
SMILESCCCCCCCCCCCCCCCC[N+]1(CC(=O)O)CCOCC1
InChIInChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(21-22(24)25)17-19-26-20-18-23/h2-21H2,1H3/p+1
InChIKeyCWLLBQGUZONQTD-UHFFFAOYSA-O
MW370.60 g/mol
LogP5.40
Rot. Bonds17

About 2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid

2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid (PubChem CID 58880786) has the molecular formula C22H44NO3+ and a molecular weight of 370.60 g/mol. Its IUPAC name is 2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid
PubChem CID58880786
Molecular FormulaC22H44NO3+
Molecular Weight370.60 g/mol
Exact Mass370.33
IUPAC Name2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid
SMILESCCCCCCCCCCCCCCCC[N+]1(CC(=O)O)CCOCC1
InChIInChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(21-22(24)25)17-19-26-20-18-23/h2-21H2,1H3/p+1
InChIKeyCWLLBQGUZONQTD-UHFFFAOYSA-O
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-dodecyl-4-hexylmorpholin-4-ium
CID 158333828
2-(4-ethylmorpholin-4-ium-4-yl)acetic acid
CID 54299620
4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium
CID 19593236
3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid
CID 88699203
4-hexyl-4-methylmorpholin-4-ium hydroxide
CID 15768567
decyl 2-[4-(2-morpholin-4-ylethyl)morpholin-4-ium-4-yl]acetate chloride
CID 44654754
1,1-didecylaziridin-1-ium
CID 87392693
4-butyl-4-[2-(2-methoxyethoxy)ethyl]morpholin-4-ium
CID 154509594
hexanoic acid;oxirane
CID 159231946
1,4-dioxane;tetradecane
CID 159034856
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid?
The IUPAC name of 2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid (CID 58880786) is 2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid.
What is the SMILES notation for 2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid?
The canonical SMILES for 2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid is CCCCCCCCCCCCCCCC[N+]1(CC(=O)O)CCOCC1.
What is the InChIKey of 2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid?
The InChIKey is CWLLBQGUZONQTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(21-22(24)25)17-19-26-20-18-23/h2-21H2,1H3/p+1.
What are the key properties of 2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid?
2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid has a molecular weight of 370.60 g/mol, XLogP of 5.40, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid is sourced from PubChem (CID 58880786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).