(2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone

C12H20N3O+ — CID 62124842

IUPAC(2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone
SMILESCC1CCCN(C(=O)n2cc[n+](C)c2)C1C
InChIInChI=1S/C12H20N3O/c1-10-5-4-6-15(11(10)2)12(16)14-8-7-13(3)9-14/h7-11H,4-6H2,1-3H3/q+1
InChIKeyGKYJDVUUCYSZBG-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.40
Rot. Bonds

About (2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone

(2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone (PubChem CID 62124842) has the molecular formula C12H20N3O+ and a molecular weight of 222.31 g/mol. Its IUPAC name is (2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone.

Molecular Properties

Compound Name(2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone
PubChem CID62124842
Molecular FormulaC12H20N3O+
Molecular Weight222.31 g/mol
Exact Mass222.16
IUPAC Name(2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone
SMILESCC1CCCN(C(=O)n2cc[n+](C)c2)C1C
InChIInChI=1S/C12H20N3O/c1-10-5-4-6-15(11(10)2)12(16)14-8-7-13(3)9-14/h7-11H,4-6H2,1-3H3/q+1
InChIKeyGKYJDVUUCYSZBG-UHFFFAOYSA-N
XLogP1.40
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.40
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

(3-methylimidazol-3-ium-1-yl)-(2-methylpiperidin-1-yl)methanone iodide
CID 43145415
(2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 60974688
(3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide
CID 61227012
(2,3-dimethylpiperidin-1-yl)-pyrrolidin-1-ylmethanone
CID 115665198
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-methylimidazol-3-ium-1-yl)methanone
CID 43620619
(2R)-1-(2,3-dimethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922537
(4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 43373153
2,3-dimethylpiperidine-1-carbonyl chloride
CID 79886901
(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone
CID 62206116
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 43581824
[3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 64599444
1-(2,3-dimethylpiperidin-1-yl)propan-1-one
CID 64591825

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone?
The IUPAC name of (2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone (CID 62124842) is (2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone.
What is the SMILES notation for (2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone?
The canonical SMILES for (2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone is CC1CCCN(C(=O)n2cc[n+](C)c2)C1C.
What is the InChIKey of (2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone?
The InChIKey is GKYJDVUUCYSZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N3O/c1-10-5-4-6-15(11(10)2)12(16)14-8-7-13(3)9-14/h7-11H,4-6H2,1-3H3/q+1.
What are the key properties of (2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone?
(2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone has a molecular weight of 222.31 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone is sourced from PubChem (CID 62124842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).