[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

C35H61N2O5+ — CID 14785976

IUPAC[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1
InChIInChI=1S/C35H61N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-40-28-32-26-34(41-29-32)30-42-35(39)37(31(3)38)27-33-23-20-21-24-36(33)5-2/h20-21,23-24,32,34H,4-19,22,25-30H2,1-3H3/q+1
InChIKeySXXLEEZODPFHAR-UHFFFAOYSA-N
MW589.88 g/mol
LogP8.16
Rot. Bonds24

About [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate (PubChem CID 14785976) has the molecular formula C35H61N2O5+ and a molecular weight of 589.88 g/mol. Its IUPAC name is [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate.

Molecular Properties

Compound Name[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
PubChem CID14785976
Molecular FormulaC35H61N2O5+
Molecular Weight589.88 g/mol
Exact Mass589.46
IUPAC Name[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1
InChIInChI=1S/C35H61N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-40-28-32-26-34(41-29-32)30-42-35(39)37(31(3)38)27-33-23-20-21-24-36(33)5-2/h20-21,23-24,32,34H,4-19,22,25-30H2,1-3H3/q+1
InChIKeySXXLEEZODPFHAR-UHFFFAOYSA-N
XLogP8.16
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.88
LogP ≤ 58.16
H-Bond Donors ≤ 50
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'}

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Related Compounds

[(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 18644204
[(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
CID 67903416
[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 14786012
(5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 14785946
[(2S,5S)-5-pentadecyloxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 70369742
6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 70369778
[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate
CID 14786019
2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19886475
icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724577
docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724579
[(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 70369761
[5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724581

Frequently Asked Questions

What is the IUPAC name of [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?
The IUPAC name of [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate (CID 14785976) is [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate.
What is the SMILES notation for [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?
The canonical SMILES for [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate is CCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.
What is the InChIKey of [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?
The InChIKey is SXXLEEZODPFHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-40-28-32-26-34(41-29-32)30-42-35(39)37(31(3)38)27-33-23-20-21-24-36(33)5-2/h20-21,23-24,32,34H,4-19,22,25-30H2,1-3H3/q+1.
What are the key properties of [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?
[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate has a molecular weight of 589.88 g/mol, XLogP of 8.16, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate is sourced from PubChem (CID 14785976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).