(4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide

C11H18IN3O2 — CID 43373153

IUPAC(4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESCOC1CCN(C(=O)n2cc[n+](C)c2)CC1.[I-]
InChIInChI=1S/C11H18N3O2.HI/c1-12-7-8-14(9-12)11(15)13-5-3-10(16-2)4-6-13;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyXTYPLYMGXZFVFH-UHFFFAOYSA-M
MW351.19 g/mol
LogP-2.60
Rot. Bonds1

About (4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide

(4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide (PubChem CID 43373153) has the molecular formula C11H18IN3O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is (4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide.

Molecular Properties

Compound Name(4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
PubChem CID43373153
Molecular FormulaC11H18IN3O2
Molecular Weight351.19 g/mol
Exact Mass351.04
IUPAC Name(4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESCOC1CCN(C(=O)n2cc[n+](C)c2)CC1.[I-]
InChIInChI=1S/C11H18N3O2.HI/c1-12-7-8-14(9-12)11(15)13-5-3-10(16-2)4-6-13;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyXTYPLYMGXZFVFH-UHFFFAOYSA-M
XLogP-2.60
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 5-2.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 103536551
(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone
CID 62206116
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-methylimidazol-3-ium-1-yl)methanone
CID 43620619
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 43581824
(3-methylimidazol-3-ium-1-yl)-(2-methylpiperidin-1-yl)methanone iodide
CID 43145415
(3-methylimidazol-3-ium-1-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39871302
(2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 62124842
(2,2-dimethylmorpholin-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 43593134
[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 90158723
4-(4-methoxypiperidine-1-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493633
(2R)-1-(4-methoxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922853
1-(4-methoxypiperidine-1-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107071317

Frequently Asked Questions

What is the IUPAC name of (4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The IUPAC name of (4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide (CID 43373153) is (4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide.
What is the SMILES notation for (4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The canonical SMILES for (4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide is COC1CCN(C(=O)n2cc[n+](C)c2)CC1.[I-].
What is the InChIKey of (4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The InChIKey is XTYPLYMGXZFVFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N3O2.HI/c1-12-7-8-14(9-12)11(15)13-5-3-10(16-2)4-6-13;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
(4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide has a molecular weight of 351.19 g/mol, XLogP of -2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide is sourced from PubChem (CID 43373153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).