[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride

C41H64ClN3O6 — CID 70390527

IUPAC[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)C(N)(C(=O)c2ccccc2)c2cccc[n+]2CC)CCCO1.[Cl-]
InChIInChI=1S/C41H63N3O6.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-43-39(47)49-34-40(29-25-32-50-40)33-48-38(46)41(42,36-28-22-24-31-44(36)4-2)37(45)35-26-20-19-21-27-35;/h19-22,24,26-28,31H,3-18,23,25,29-30,32-34,42H2,1-2H3;1H
InChIKeyLXBRBDQGXLDDIV-UHFFFAOYSA-N
MW730.43 g/mol
LogP5.11
Rot. Bonds26

About [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride

[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride (PubChem CID 70390527) has the molecular formula C41H64ClN3O6 and a molecular weight of 730.43 g/mol. Its IUPAC name is [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride.

Molecular Properties

Compound Name[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride
PubChem CID70390527
Molecular FormulaC41H64ClN3O6
Molecular Weight730.43 g/mol
Exact Mass729.45
IUPAC Name[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)C(N)(C(=O)c2ccccc2)c2cccc[n+]2CC)CCCO1.[Cl-]
InChIInChI=1S/C41H63N3O6.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-43-39(47)49-34-40(29-25-32-50-40)33-48-38(46)41(42,36-28-22-24-31-44(36)4-2)37(45)35-26-20-19-21-27-35;/h19-22,24,26-28,31H,3-18,23,25,29-30,32-34,42H2,1-2H3;1H
InChIKeyLXBRBDQGXLDDIV-UHFFFAOYSA-N
XLogP5.11
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.43
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[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 N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride
CID 21245911
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate
CID 21245887
[(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
[2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride
CID 70390426
methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride
CID 23207758
[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
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473

Frequently Asked Questions

What is the IUPAC name of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride?
The IUPAC name of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride (CID 70390527) is [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride.
What is the SMILES notation for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride?
The canonical SMILES for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)C(N)(C(=O)c2ccccc2)c2cccc[n+]2CC)CCCO1.[Cl-].
What is the InChIKey of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride?
The InChIKey is LXBRBDQGXLDDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N3O6.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-43-39(47)49-34-40(29-25-32-50-40)33-48-38(46)41(42,36-28-22-24-31-44(36)4-2)37(45)35-26-20-19-21-27-35;/h19-22,24,26-28,31H,3-18,23,25,29-30,32-34,42H2,1-2H3;1H.
What are the key properties of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride?
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride has a molecular weight of 730.43 g/mol, XLogP of 5.11, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride is sourced from PubChem (CID 70390527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).