propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium

C22H34NO3Y+ — CID 160556912

IUPACpropyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium
SMILESCCCOC(=O)C1CCC[N+](CC)(CC(=O)Cc2c(C)cccc2C)C1.[Y]
InChIInChI=1S/C22H34NO3.Y/c1-5-13-26-22(25)19-11-8-12-23(6-2,15-19)16-20(24)14-21-17(3)9-7-10-18(21)4;/h7,9-10,19H,5-6,8,11-16H2,1-4H3;/q+1;
InChIKeyOJQQVSVLPPCZPM-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.61
Rot. Bonds8

About propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium

propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium (PubChem CID 160556912) has the molecular formula C22H34NO3Y+ and a molecular weight of 449.42 g/mol. Its IUPAC name is propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium.

Molecular Properties

Compound Namepropyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium
PubChem CID160556912
Molecular FormulaC22H34NO3Y+
Molecular Weight449.42 g/mol
Exact Mass449.16
IUPAC Namepropyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium
SMILESCCCOC(=O)C1CCC[N+](CC)(CC(=O)Cc2c(C)cccc2C)C1.[Y]
InChIInChI=1S/C22H34NO3.Y/c1-5-13-26-22(25)19-11-8-12-23(6-2,15-19)16-20(24)14-21-17(3)9-7-10-18(21)4;/h7,9-10,19H,5-6,8,11-16H2,1-4H3;/q+1;
InChIKeyOJQQVSVLPPCZPM-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate
CID 157113408
1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
CID 159400657
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium
CID 159634516
2-[3-(2-cyclopentylacetyl)-1-ethylpiperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;yttrium
CID 159372449
1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide
CID 159037785
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169
ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride
CID 88672141
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
CID 105123511
1-cyclopentyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792473
1-cyclohexyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792622
1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium
CID 160826821
propyl 1-benzoylpiperidine-3-carboxylate
CID 57315331

Frequently Asked Questions

What is the IUPAC name of propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium?
The IUPAC name of propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium (CID 160556912) is propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium.
What is the SMILES notation for propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium?
The canonical SMILES for propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium is CCCOC(=O)C1CCC[N+](CC)(CC(=O)Cc2c(C)cccc2C)C1.[Y].
What is the InChIKey of propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium?
The InChIKey is OJQQVSVLPPCZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34NO3.Y/c1-5-13-26-22(25)19-11-8-12-23(6-2,15-19)16-20(24)14-21-17(3)9-7-10-18(21)4;/h7,9-10,19H,5-6,8,11-16H2,1-4H3;/q+1;.
What are the key properties of propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium?
propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium has a molecular weight of 449.42 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium is sourced from PubChem (CID 160556912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).