(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone

C13H22N3O+ — CID 62206116

IUPAC(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone
SMILESCCCC1CCN(C(=O)n2cc[n+](C)c2)CC1
InChIInChI=1S/C13H22N3O/c1-3-4-12-5-7-15(8-6-12)13(17)16-10-9-14(2)11-16/h9-12H,3-8H2,1-2H3/q+1
InChIKeyCGGPKLFWAIVHJY-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.79
Rot. Bonds2

About (3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone

(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone (PubChem CID 62206116) has the molecular formula C13H22N3O+ and a molecular weight of 236.34 g/mol. Its IUPAC name is (3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone
PubChem CID62206116
Molecular FormulaC13H22N3O+
Molecular Weight236.34 g/mol
Exact Mass236.18
IUPAC Name(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone
SMILESCCCC1CCN(C(=O)n2cc[n+](C)c2)CC1
InChIInChI=1S/C13H22N3O/c1-3-4-12-5-7-15(8-6-12)13(17)16-10-9-14(2)11-16/h9-12H,3-8H2,1-2H3/q+1
InChIKeyCGGPKLFWAIVHJY-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 64599444
tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate
CID 59332940
(3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide
CID 61227012
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-methylimidazol-3-ium-1-yl)methanone
CID 43620619
(3-methylimidazol-3-ium-1-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39871302
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698
ethane;methanamine;1-(4-propylpiperidin-1-yl)ethanone
CID 166152008
2-hydroxy-1-(4-propylpiperidin-1-yl)ethanone
CID 143775534
1-(4-propylpiperidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 55151760
(3-methylpiperidin-1-yl)-(3-propylpyrrolidin-1-yl)methanone
CID 116657829
(3-methylimidazol-3-ium-1-yl)-(2-methylpiperidin-1-yl)methanone iodide
CID 43145415
tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 154651521

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone?
The IUPAC name of (3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone (CID 62206116) is (3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone?
The canonical SMILES for (3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone is CCCC1CCN(C(=O)n2cc[n+](C)c2)CC1.
What is the InChIKey of (3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone?
The InChIKey is CGGPKLFWAIVHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O/c1-3-4-12-5-7-15(8-6-12)13(17)16-10-9-14(2)11-16/h9-12H,3-8H2,1-2H3/q+1.
What are the key properties of (3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone?
(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone has a molecular weight of 236.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone is sourced from PubChem (CID 62206116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).