[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide

C14H21IN2O — CID 139055719

IUPAC[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C14H21N2O.HI/c1-11-6-4-7-12(2)16(11)14(17)13-8-5-9-15(3)10-13;/h5,8-12H,4,6-7H2,1-3H3;1H/q+1;/p-1/t11-,12+;
InChIKeyWSWCDRAMKBMLPB-IWKKHLOMSA-M
MW360.24 g/mol
LogP-1.08
Rot. Bonds1

About [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide

[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide (PubChem CID 139055719) has the molecular formula C14H21IN2O and a molecular weight of 360.24 g/mol. Its IUPAC name is [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide.

Molecular Properties

Compound Name[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide
PubChem CID139055719
Molecular FormulaC14H21IN2O
Molecular Weight360.24 g/mol
Exact Mass360.07
IUPAC Name[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C14H21N2O.HI/c1-11-6-4-7-12(2)16(11)14(17)13-8-5-9-15(3)10-13;/h5,8-12H,4,6-7H2,1-3H3;1H/q+1;/p-1/t11-,12+;
InChIKeyWSWCDRAMKBMLPB-IWKKHLOMSA-M
XLogP-1.08
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

Nicotinamide
CID 936
3-Acetylpyridine
CID 9589
N,N-Diethylnicotinamide
CID 5497
N'-Methylnicotinamide
CID 64950
1-Methylnicotinamide
CID 457
Niaprazine
CID 71919
Enisamium Iodide
CID 10089466
Nicaraven
CID 71234
N-Ethylnicotinamide
CID 78007
3-Carbamyl-1-methylpyridinium Chloride
CID 70495
N-(3-Pyridyl)nicotinamide
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CID 68116

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide?
The IUPAC name of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide (CID 139055719) is [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide.
What is the SMILES notation for [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide?
The canonical SMILES for [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide is C[C@@H]1CCC[C@H](C)N1C(=O)c1ccc[n+](C)c1.[I-].
What is the InChIKey of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide?
The InChIKey is WSWCDRAMKBMLPB-IWKKHLOMSA-M. The full InChI is InChI=1S/C14H21N2O.HI/c1-11-6-4-7-12(2)16(11)14(17)13-8-5-9-15(3)10-13;/h5,8-12H,4,6-7H2,1-3H3;1H/q+1;/p-1/t11-,12+;.
What are the key properties of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide?
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide has a molecular weight of 360.24 g/mol, XLogP of -1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide is sourced from PubChem (CID 139055719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).