methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride

C33H58ClN3O5 — CID 23207758

IUPACmethyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(c2ccc[n+](CC)c2CNC(=O)OC)CCO1.[Cl-]
InChIInChI=1S/C33H57N3O5.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-32(38)40-28-33(23-26-41-33)29-22-21-25-36(5-2)30(29)27-35-31(37)39-3;/h21-22,25H,4-20,23-24,26-28H2,1-3H3,(H-,34,35,37,38);1H
InChIKeyUOJVQPWBDWNSGF-UHFFFAOYSA-N
MW612.30 g/mol
LogP4.46
Rot. Bonds23

About methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride

methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride (PubChem CID 23207758) has the molecular formula C33H58ClN3O5 and a molecular weight of 612.30 g/mol. Its IUPAC name is methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride.

Molecular Properties

Compound Namemethyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride
PubChem CID23207758
Molecular FormulaC33H58ClN3O5
Molecular Weight612.30 g/mol
Exact Mass611.41
IUPAC Namemethyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(c2ccc[n+](CC)c2CNC(=O)OC)CCO1.[Cl-]
InChIInChI=1S/C33H57N3O5.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-32(38)40-28-33(23-26-41-33)29-22-21-25-36(5-2)30(29)27-35-31(37)39-3;/h21-22,25H,4-20,23-24,26-28H2,1-3H3,(H-,34,35,37,38);1H
InChIKeyUOJVQPWBDWNSGF-UHFFFAOYSA-N
XLogP4.46
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.30
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride with MolForge

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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
[2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride
CID 70390426
[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
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
methyl N-nonylcarbamate
CID 5102101
[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide
CID 21463427
N-methyldecan-1-amine;methyl N-decylcarbamate
CID 137370679
[4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
CID 70341637

Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride?
The IUPAC name of methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride (CID 23207758) is methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride.
What is the SMILES notation for methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride?
The canonical SMILES for methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(c2ccc[n+](CC)c2CNC(=O)OC)CCO1.[Cl-].
What is the InChIKey of methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride?
The InChIKey is UOJVQPWBDWNSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N3O5.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-32(38)40-28-33(23-26-41-33)29-22-21-25-36(5-2)30(29)27-35-31(37)39-3;/h21-22,25H,4-20,23-24,26-28H2,1-3H3,(H-,34,35,37,38);1H.
What are the key properties of methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride?
methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride has a molecular weight of 612.30 g/mol, XLogP of 4.46, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride is sourced from PubChem (CID 23207758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).