[2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride

C36H64ClN3O5 — CID 70390426

IUPAC[2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(C)CCC(C)(COC(=O)C(N)c2cccc[n+]2CC)O1.[Cl-]
InChIInChI=1S/C36H63N3O5.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-38-34(41)43-30-36(4)26-25-35(3,44-36)29-42-33(40)32(37)31-24-21-23-28-39(31)6-2;/h21,23-24,28,32H,5-20,22,25-27,29-30,37H2,1-4H3;1H
InChIKeySSSPLTGUJKDULJ-UHFFFAOYSA-N
MW654.38 g/mol
LogP4.86
Rot. Bonds24

About [2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride

[2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride (PubChem CID 70390426) has the molecular formula C36H64ClN3O5 and a molecular weight of 654.38 g/mol. Its IUPAC name is [2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride.

Molecular Properties

Compound Name[2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride
PubChem CID70390426
Molecular FormulaC36H64ClN3O5
Molecular Weight654.38 g/mol
Exact Mass653.45
IUPAC Name[2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(C)CCC(C)(COC(=O)C(N)c2cccc[n+]2CC)O1.[Cl-]
InChIInChI=1S/C36H63N3O5.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-38-34(41)43-30-36(4)26-25-35(3,44-36)29-42-33(40)32(37)31-24-21-23-28-39(31)6-2;/h21,23-24,28,32H,5-20,22,25-27,29-30,37H2,1-4H3;1H
InChIKeySSSPLTGUJKDULJ-UHFFFAOYSA-N
XLogP4.86
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.38
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 54249400
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride
CID 21245911
[(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate
CID 14670278
2-[2-(pentadecylcarbamoyloxy)ethylsulfanyl]ethyl N-[1-(1-ethylpyridin-1-ium-2-yl)heptadecyl]carbamate iodide
CID 70366869
methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride
CID 23207758
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate
CID 70390878
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
CID 70390530
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride
CID 70390527
[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide
CID 21463427
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
[(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 70369761

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride?
The IUPAC name of [2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride (CID 70390426) is [2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride.
What is the SMILES notation for [2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride?
The canonical SMILES for [2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(C)CCC(C)(COC(=O)C(N)c2cccc[n+]2CC)O1.[Cl-].
What is the InChIKey of [2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride?
The InChIKey is SSSPLTGUJKDULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N3O5.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-38-34(41)43-30-36(4)26-25-35(3,44-36)29-42-33(40)32(37)31-24-21-23-28-39(31)6-2;/h21,23-24,28,32H,5-20,22,25-27,29-30,37H2,1-4H3;1H.
What are the key properties of [2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride?
[2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride has a molecular weight of 654.38 g/mol, XLogP of 4.86, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride is sourced from PubChem (CID 70390426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).