3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium

C26H37N2O2Y+ — CID 159339511

IUPAC3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium
SMILESCC[N+]1(C2CCN(c3c(C)cc(OC)cc3C)C2=O)CCCC1.Cc1ccccc1.[Y]
InChIInChI=1S/C19H29N2O2.C7H8.Y/c1-5-21(10-6-7-11-21)17-8-9-20(19(17)22)18-14(2)12-16(23-4)13-15(18)3;1-7-5-3-2-4-6-7;/h12-13,17H,5-11H2,1-4H3;2-6H,1H3;/q+1;;
InChIKeyLDWLSSQAOHVIII-UHFFFAOYSA-N
MW498.50 g/mol
LogP5.04
Rot. Bonds4

About 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium

3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium (PubChem CID 159339511) has the molecular formula C26H37N2O2Y+ and a molecular weight of 498.50 g/mol. Its IUPAC name is 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium.

Molecular Properties

Compound Name3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium
PubChem CID159339511
Molecular FormulaC26H37N2O2Y+
Molecular Weight498.50 g/mol
Exact Mass498.19
IUPAC Name3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium
SMILESCC[N+]1(C2CCN(c3c(C)cc(OC)cc3C)C2=O)CCCC1.Cc1ccccc1.[Y]
InChIInChI=1S/C19H29N2O2.C7H8.Y/c1-5-21(10-6-7-11-21)17-8-9-20(19(17)22)18-14(2)12-16(23-4)13-15(18)3;1-7-5-3-2-4-6-7;/h12-13,17H,5-11H2,1-4H3;2-6H,1H3;/q+1;;
InChIKeyLDWLSSQAOHVIII-UHFFFAOYSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium
CID 158665564
1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one
CID 158950032
1-(4-methoxy-2,6-dimethylphenyl)-3-methylpiperidin-2-one;yttrium
CID 158558111
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 157178526
ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium
CID 155693222
3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium
CID 159614103
ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate
CID 155692823
3-methyl-1-(3-methylphenyl)piperidin-2-one
CID 21249686
1-(2,6-dimethylphenyl)-3-hydroxypyrrolidin-2-one
CID 117014191
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
(3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 93331104
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
CID 161000535

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium?
The IUPAC name of 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium (CID 159339511) is 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium.
What is the SMILES notation for 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium?
The canonical SMILES for 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium is CC[N+]1(C2CCN(c3c(C)cc(OC)cc3C)C2=O)CCCC1.Cc1ccccc1.[Y].
What is the InChIKey of 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium?
The InChIKey is LDWLSSQAOHVIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N2O2.C7H8.Y/c1-5-21(10-6-7-11-21)17-8-9-20(19(17)22)18-14(2)12-16(23-4)13-15(18)3;1-7-5-3-2-4-6-7;/h12-13,17H,5-11H2,1-4H3;2-6H,1H3;/q+1;;.
What are the key properties of 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium?
3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium has a molecular weight of 498.50 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium is sourced from PubChem (CID 159339511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).