1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium

C19H29N2OY+ — CID 158665564

IUPAC1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium
SMILESCC[N+]1(C2CCCN(c3c(C)cccc3C)C2=O)CCCC1.[Y]
InChIInChI=1S/C19H29N2O.Y/c1-4-21(13-5-6-14-21)17-11-8-12-20(19(17)22)18-15(2)9-7-10-16(18)3;/h7,9-10,17H,4-6,8,11-14H2,1-3H3;/q+1;
InChIKeyZJPYHFBMWROFHA-UHFFFAOYSA-N
MW390.36 g/mol
LogP3.43
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium

1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium (PubChem CID 158665564) has the molecular formula C19H29N2OY+ and a molecular weight of 390.36 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium
PubChem CID158665564
Molecular FormulaC19H29N2OY+
Molecular Weight390.36 g/mol
Exact Mass390.13
IUPAC Name1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium
SMILESCC[N+]1(C2CCCN(c3c(C)cccc3C)C2=O)CCCC1.[Y]
InChIInChI=1S/C19H29N2O.Y/c1-4-21(13-5-6-14-21)17-11-8-12-20(19(17)22)18-15(2)9-7-10-16(18)3;/h7,9-10,17H,4-6,8,11-14H2,1-3H3;/q+1;
InChIKeyZJPYHFBMWROFHA-UHFFFAOYSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one
CID 158950032
3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium
CID 159328054
3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium
CID 159339511
3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium
CID 159614103
1-(2-ethyl-6-methylphenyl)-3-hydroxypiperidin-2-one
CID 117014103
1-(2,6-dimethylphenyl)-3-hydroxypyrrolidin-2-one
CID 117014191
ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate
CID 155692823
1-(2-ethyl-6-methylphenyl)-3-methyl-1,4-diazocan-2-one
CID 117016262
[1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium
CID 155692435
3-(2,6-dimethylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011618
3-methyl-1-(3-methylphenyl)piperidin-2-one
CID 21249686
4-(2,6-dimethylphenyl)-2-(2-hydroxyethyl)morpholin-3-one
CID 117008392

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium (CID 158665564) is 1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium is CC[N+]1(C2CCCN(c3c(C)cccc3C)C2=O)CCCC1.[Y].
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium?
The InChIKey is ZJPYHFBMWROFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N2O.Y/c1-4-21(13-5-6-14-21)17-11-8-12-20(19(17)22)18-15(2)9-7-10-16(18)3;/h7,9-10,17H,4-6,8,11-14H2,1-3H3;/q+1;.
What are the key properties of 1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium?
1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium has a molecular weight of 390.36 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium is sourced from PubChem (CID 158665564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).