[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate

C39H68N3O6+ — CID 70390878

IUPAC[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)C(N)(C(=O)C(C)(C)C)c2cccc[n+]2CC)CCCO1
InChIInChI=1S/C39H67N3O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-41-36(45)47-32-38(27-25-30-48-38)31-46-35(44)39(40,34(43)37(3,4)5)33-26-22-24-29-42(33)7-2/h22,24,26,29H,6-21,23,25,27-28,30-32,40H2,1-5H3/p+1
InChIKeyCCDPGCNMWUSSCV-UHFFFAOYSA-O
MW674.99 g/mol
LogP7.84
Rot. Bonds25

About [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate

[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate (PubChem CID 70390878) has the molecular formula C39H68N3O6+ and a molecular weight of 674.99 g/mol. Its IUPAC name is [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Name[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate
PubChem CID70390878
Molecular FormulaC39H68N3O6+
Molecular Weight674.99 g/mol
Exact Mass674.51
IUPAC Name[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)C(N)(C(=O)C(C)(C)C)c2cccc[n+]2CC)CCCO1
InChIInChI=1S/C39H67N3O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-41-36(45)47-32-38(27-25-30-48-38)31-46-35(44)39(40,34(43)37(3,4)5)33-26-22-24-29-42(33)7-2/h22,24,26,29H,6-21,23,25,27-28,30-32,40H2,1-5H3/p+1
InChIKeyCCDPGCNMWUSSCV-UHFFFAOYSA-O
XLogP7.84
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.99
LogP ≤ 57.84
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)-3-oxo-3-phenylpropanoate chloride
CID 70390527
[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-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
CID 70390530
[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
[2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
CID 139843301
[2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
CID 139843307
methyl N-[[1-ethyl-3-[2-(octadecylcarbamoyloxymethyl)oxetan-2-yl]pyridin-1-ium-2-yl]methyl]carbamate chloride
CID 23207758
[2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate
CID 139843302
[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide
CID 21463427

Frequently Asked Questions

What is the IUPAC name of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate?
The IUPAC name of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate (CID 70390878) is [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)C(N)(C(=O)C(C)(C)C)c2cccc[n+]2CC)CCCO1.
What is the InChIKey of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate?
The InChIKey is CCDPGCNMWUSSCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H67N3O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-41-36(45)47-32-38(27-25-30-48-38)31-46-35(44)39(40,34(43)37(3,4)5)33-26-22-24-29-42(33)7-2/h22,24,26,29H,6-21,23,25,27-28,30-32,40H2,1-5H3/p+1.
What are the key properties of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate?
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate has a molecular weight of 674.99 g/mol, XLogP of 7.84, 25 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)-4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 70390878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).