[2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride

C33H60ClN3O5 — CID 15230848

IUPAC[2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COC(=O)NCC[n+]1ccccc1)OC.[Cl-]
InChIInChI=1S/C33H59N3O5.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-35(3)32(38)41-30-33(2,39-4)29-40-31(37)34-24-28-36-26-22-20-23-27-36;/h20,22-23,26-27H,5-19,21,24-25,28-30H2,1-4H3;1H
InChIKeyMRGWKGXTKMKZLO-UHFFFAOYSA-N
MW614.31 g/mol
LogP4.44
Rot. Bonds25

About [2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride

[2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride (PubChem CID 15230848) has the molecular formula C33H60ClN3O5 and a molecular weight of 614.31 g/mol. Its IUPAC name is [2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride.

Molecular Properties

Compound Name[2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride
PubChem CID15230848
Molecular FormulaC33H60ClN3O5
Molecular Weight614.31 g/mol
Exact Mass613.42
IUPAC Name[2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COC(=O)NCC[n+]1ccccc1)OC.[Cl-]
InChIInChI=1S/C33H59N3O5.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-35(3)32(38)41-30-33(2,39-4)29-40-31(37)34-24-28-36-26-22-20-23-27-36;/h20,22-23,26-27H,5-19,21,24-25,28-30H2,1-4H3;1H
InChIKeyMRGWKGXTKMKZLO-UHFFFAOYSA-N
XLogP4.44
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
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 [2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride with MolForge

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Launch Full Analysis

Related Compounds

methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride
CID 67882257
[3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 54398271
[(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride
CID 67882255
methyl N-hexyl-N-methylcarbamate
CID 14923771
[3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 15230854
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
CID 54148453
[3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 70388860
[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 19385556
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
CID 67936942
[2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate
CID 57026638
ethyl N-methyl-N-octylcarbamate
CID 15790108
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride?
The IUPAC name of [2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride (CID 15230848) is [2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride.
What is the SMILES notation for [2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride?
The canonical SMILES for [2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride is CCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COC(=O)NCC[n+]1ccccc1)OC.[Cl-].
What is the InChIKey of [2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride?
The InChIKey is MRGWKGXTKMKZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N3O5.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-35(3)32(38)41-30-33(2,39-4)29-40-31(37)34-24-28-36-26-22-20-23-27-36;/h20,22-23,26-27H,5-19,21,24-25,28-30H2,1-4H3;1H.
What are the key properties of [2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride?
[2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride has a molecular weight of 614.31 g/mol, XLogP of 4.44, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride is sourced from PubChem (CID 15230848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).