[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride

C36H62ClN3O6 — CID 21245911

IUPAC[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NC(C(C)=O)c2cccc[n+]2CC)CCCO1.[Cl-]
InChIInChI=1S/C36H61N3O6.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-37-34(41)43-29-36(25-23-28-45-36)30-44-35(42)38-33(31(3)40)32-24-20-22-27-39(32)5-2;/h20,22,24,27,33H,4-19,21,23,25-26,28-30H2,1-3H3,(H-,37,38,41,42);1H
InChIKeyQAYNNWFMLINSCF-UHFFFAOYSA-N
MW668.36 g/mol
LogP4.89
Rot. Bonds25

About [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride

[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride (PubChem CID 21245911) has the molecular formula C36H62ClN3O6 and a molecular weight of 668.36 g/mol. Its IUPAC name is [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride.

Molecular Properties

Compound Name[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride
PubChem CID21245911
Molecular FormulaC36H62ClN3O6
Molecular Weight668.36 g/mol
Exact Mass667.43
IUPAC Name[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NC(C(C)=O)c2cccc[n+]2CC)CCCO1.[Cl-]
InChIInChI=1S/C36H61N3O6.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-37-34(41)43-29-36(25-23-28-45-36)30-44-35(42)38-33(31(3)40)32-24-20-22-27-39(32)5-2;/h20,22,24,27,33H,4-19,21,23,25-26,28-30H2,1-3H3,(H-,37,38,41,42);1H
InChIKeyQAYNNWFMLINSCF-UHFFFAOYSA-N
XLogP4.89
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.36
LogP ≤ 54.89
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

[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
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate
CID 70390878
[2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride
CID 70390426
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
[(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate
CID 139843291
[(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-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate
CID 21245887
[2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
CID 139843307
[2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
CID 139843301
[2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate
CID 139843302

Frequently Asked Questions

What is the IUPAC name of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride?
The IUPAC name of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride (CID 21245911) is [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride.
What is the SMILES notation for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride?
The canonical SMILES for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NC(C(C)=O)c2cccc[n+]2CC)CCCO1.[Cl-].
What is the InChIKey of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride?
The InChIKey is QAYNNWFMLINSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61N3O6.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-37-34(41)43-29-36(25-23-28-45-36)30-44-35(42)38-33(31(3)40)32-24-20-22-27-39(32)5-2;/h20,22,24,27,33H,4-19,21,23,25-26,28-30H2,1-3H3,(H-,37,38,41,42);1H.
What are the key properties of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride?
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride has a molecular weight of 668.36 g/mol, XLogP of 4.89, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride is sourced from PubChem (CID 21245911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).