1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide

C11H17N2O+ — CID 123851329

IUPAC1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide
SMILESC#C/C=N/C(=O)C1CCCC[N+]1(C)C
InChIInChI=1S/C11H17N2O/c1-4-8-12-11(14)10-7-5-6-9-13(10,2)3/h1,8,10H,5-7,9H2,2-3H3/q+1/b12-8+
InChIKeyUPDRICZZWDAOIA-XYOKQWHBSA-N
MW193.27 g/mol
LogP0.85
Rot. Bonds1

About 1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide

1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide (PubChem CID 123851329) has the molecular formula C11H17N2O+ and a molecular weight of 193.27 g/mol. Its IUPAC name is 1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide
PubChem CID123851329
Molecular FormulaC11H17N2O+
Molecular Weight193.27 g/mol
Exact Mass193.13
IUPAC Name1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide
SMILESC#C/C=N/C(=O)C1CCCC[N+]1(C)C
InChIInChI=1S/C11H17N2O/c1-4-8-12-11(14)10-7-5-6-9-13(10,2)3/h1,8,10H,5-7,9H2,2-3H3/q+1/b12-8+
InChIKeyUPDRICZZWDAOIA-XYOKQWHBSA-N
XLogP0.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid
CID 5281111
(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane
CID 144656148
1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid
CID 58722953
2-ethynyl-1,1-dimethylpyrrolidin-1-ium
CID 162770854
(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
CID 160596509
(2-acetyl-1-prop-2-enylpiperidin-1-ium-1-yl) acetate
CID 123394886
(2S)-N-dodecyl-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 101435789
(1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride
CID 67848323
2-cyclopentyl-2-oxoacetaldehyde
CID 21413208
acetylene;1-cyclohexylethanone;prop-1-yne
CID 143179551
but-1-en-3-yne;methanol
CID 158856275
1-(1,1-dimethylpiperidin-1-ium-3-yl)ethanone
CID 134125690

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide?
The IUPAC name of 1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide (CID 123851329) is 1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide.
What is the SMILES notation for 1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide?
The canonical SMILES for 1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide is C#C/C=N/C(=O)C1CCCC[N+]1(C)C.
What is the InChIKey of 1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide?
The InChIKey is UPDRICZZWDAOIA-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H17N2O/c1-4-8-12-11(14)10-7-5-6-9-13(10,2)3/h1,8,10H,5-7,9H2,2-3H3/q+1/b12-8+.
What are the key properties of 1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide?
1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide has a molecular weight of 193.27 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide is sourced from PubChem (CID 123851329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).