(2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide

C11H18IN3O — CID 60974688

IUPAC(2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESCCC1CCCN1C(=O)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C11H18N3O.HI/c1-3-10-5-4-6-14(10)11(15)13-8-7-12(2)9-13;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyWYAGWWJOEWWGTL-UHFFFAOYSA-M
MW335.19 g/mol
LogP-1.84
Rot. Bonds1

About (2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide

(2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide (PubChem CID 60974688) has the molecular formula C11H18IN3O and a molecular weight of 335.19 g/mol. Its IUPAC name is (2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide.

Molecular Properties

Compound Name(2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
PubChem CID60974688
Molecular FormulaC11H18IN3O
Molecular Weight335.19 g/mol
Exact Mass335.05
IUPAC Name(2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESCCC1CCCN1C(=O)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C11H18N3O.HI/c1-3-10-5-4-6-14(10)11(15)13-8-7-12(2)9-13;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyWYAGWWJOEWWGTL-UHFFFAOYSA-M
XLogP-1.84
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 5-1.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 62124842
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 67953800
(2R)-1-(2-ethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55150970
1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 63083979
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
(3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide
CID 62992264
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 43581824
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
1-[(2R)-2-ethylpiperidin-1-yl]-2-pyridin-1-ium-1-ylethanone
CID 7100355
(3R)-1-(2-ethylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81120297
(2-ethylpyrrolidin-1-yl)-[(1S,2S)-2-methylcyclopropyl]methanone
CID 130685547

Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The IUPAC name of (2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide (CID 60974688) is (2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide.
What is the SMILES notation for (2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The canonical SMILES for (2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide is CCC1CCCN1C(=O)n1cc[n+](C)c1.[I-].
What is the InChIKey of (2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The InChIKey is WYAGWWJOEWWGTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N3O.HI/c1-3-10-5-4-6-14(10)11(15)13-8-7-12(2)9-13;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
(2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide has a molecular weight of 335.19 g/mol, XLogP of -1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide is sourced from PubChem (CID 60974688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).