1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone

C13H22N3O+ — CID 87585681

IUPAC1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone
SMILESCc1c(C)[n+](C)c(C)n1CC(=O)N1CCCC1
InChIInChI=1S/C13H22N3O/c1-10-11(2)16(12(3)14(10)4)9-13(17)15-7-5-6-8-15/h5-9H2,1-4H3/q+1
InChIKeyIQFXITVLWJLGBW-UHFFFAOYSA-N
MW236.34 g/mol
LogP0.86
Rot. Bonds2

About 1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone

1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone (PubChem CID 87585681) has the molecular formula C13H22N3O+ and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone
PubChem CID87585681
Molecular FormulaC13H22N3O+
Molecular Weight236.34 g/mol
Exact Mass236.18
IUPAC Name1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone
SMILESCc1c(C)[n+](C)c(C)n1CC(=O)N1CCCC1
InChIInChI=1S/C13H22N3O/c1-10-11(2)16(12(3)14(10)4)9-13(17)15-7-5-6-8-15/h5-9H2,1-4H3/q+1
InChIKeyIQFXITVLWJLGBW-UHFFFAOYSA-N
XLogP0.86
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,4,5-trimethyl-1H-imidazol-2-yl)ethan-1-one
CID 21028287
2-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]octahydropyrrolo[1,2-a]pyrazine
CID 90653198
1-methyl-4-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]piperazin-2-one formate
CID 129612273
(3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one
CID 164635519
1-(2,3-Dimethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2,2,2-trifluoroethanone
CID 153277592
1-Ethyl-2,3,4,5-tetramethylimidazolium acetate
CID 129822491
N-hexyl-1,4,5-trimethylimidazole-2-carboxamide
CID 162398071
2-(4,5-dimethylimidazol-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 56789699
1-(1-chloro-2-oxopropyl)-N,N-diethyl-4,5-dimethylimidazole-2-carboxamide
CID 15441242
4-(4,5-dimethylimidazol-1-yl)-N,N-dipropylbutanamide
CID 19964902
2-(4,5-dimethylimidazol-1-yl)-N,N-dipropylacetamide
CID 19964980
3-(4,5-dimethylimidazol-1-yl)-N,N-dipropylpropanamide
CID 19964982

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone (CID 87585681) is 1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone is Cc1c(C)[n+](C)c(C)n1CC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone?
The InChIKey is IQFXITVLWJLGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O/c1-10-11(2)16(12(3)14(10)4)9-13(17)15-7-5-6-8-15/h5-9H2,1-4H3/q+1.
What are the key properties of 1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone?
1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone has a molecular weight of 236.34 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)ethanone is sourced from PubChem (CID 87585681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).