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

C19H26N3OY+ — CID 159328054

IUPAC3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium
SMILES[C-]#[N+]c1cc(C)c(N2CCC([N+]3(CC)CCCC3)C2=O)c(C)c1.[Y]
InChIInChI=1S/C19H26N3O.Y/c1-5-22(10-6-7-11-22)17-8-9-21(19(17)23)18-14(2)12-16(20-4)13-15(18)3;/h12-13,17H,5-11H2,1-3H3;/q+1;
InChIKeyABJXQVUZGTYFHT-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.59
Rot. Bonds3

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

3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium (PubChem CID 159328054) has the molecular formula C19H26N3OY+ and a molecular weight of 401.34 g/mol. Its IUPAC name is 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium.

Molecular Properties

Compound Name3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium
PubChem CID159328054
Molecular FormulaC19H26N3OY+
Molecular Weight401.34 g/mol
Exact Mass401.11
IUPAC Name3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium
SMILES[C-]#[N+]c1cc(C)c(N2CCC([N+]3(CC)CCCC3)C2=O)c(C)c1.[Y]
InChIInChI=1S/C19H26N3O.Y/c1-5-22(10-6-7-11-22)17-8-9-21(19(17)23)18-14(2)12-16(20-4)13-15(18)3;/h12-13,17H,5-11H2,1-3H3;/q+1;
InChIKeyABJXQVUZGTYFHT-UHFFFAOYSA-N
XLogP3.59
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium
CID 159339511
1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium
CID 158665564
1-(4-methoxy-2,6-dimethylphenyl)-3-methylpiperidin-2-one;yttrium
CID 158558111
ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate
CID 155692823
3-(1-benzylazepan-1-ium-1-yl)-1-(2,6-dimethylphenyl)piperidin-2-one;oxido(2,2,2-trifluoroethyl)oxidanium
CID 159614103
ethyl-[1-(4-fluoro-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-dimethylazanium;yttrium
CID 158394261
6-(2-aminoethyl)-3-(2,4,6-trimethylphenyl)-1,3-oxazinan-2-one
CID 117011006
1-(2,6-dimethylphenyl)-3-hydroxypyrrolidin-2-one
CID 117014191
butyl-ethyl-methyl-[2-oxo-1-(2,4,6-trimethylphenyl)piperidin-3-yl]azanium
CID 155693323
1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one
CID 170055626
ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium
CID 155693222

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium?
The IUPAC name of 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium (CID 159328054) is 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium.
What is the SMILES notation for 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium?
The canonical SMILES for 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium is [C-]#[N+]c1cc(C)c(N2CCC([N+]3(CC)CCCC3)C2=O)c(C)c1.[Y].
What is the InChIKey of 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium?
The InChIKey is ABJXQVUZGTYFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N3O.Y/c1-5-22(10-6-7-11-22)17-8-9-21(19(17)23)18-14(2)12-16(20-4)13-15(18)3;/h12-13,17H,5-11H2,1-3H3;/q+1;.
What are the key properties of 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium?
3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium has a molecular weight of 401.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-isocyano-2,6-dimethylphenyl)pyrrolidin-2-one;yttrium is sourced from PubChem (CID 159328054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).