5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine

C12H21N2+ — CID 7062678

IUPAC5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine
SMILES[H]/N=C1/C=C([NH+]2CCCC2)CC(C)(C)C1
InChIInChI=1S/C12H20N2/c1-12(2)8-10(13)7-11(9-12)14-5-3-4-6-14/h7,13H,3-6,8-9H2,1-2H3/p+1/b13-10-
InChIKeyWPDZEDPWVIYOFR-RAXLEYEMSA-O
MW193.31 g/mol
LogP1.39
Rot. Bonds1

About 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine

5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine (PubChem CID 7062678) has the molecular formula C12H21N2+ and a molecular weight of 193.31 g/mol. Its IUPAC name is 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine.

Molecular Properties

Compound Name5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine
PubChem CID7062678
Molecular FormulaC12H21N2+
Molecular Weight193.31 g/mol
Exact Mass193.17
IUPAC Name5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine
SMILES[H]/N=C1/C=C([NH+]2CCCC2)CC(C)(C)C1
InChIInChI=1S/C12H20N2/c1-12(2)8-10(13)7-11(9-12)14-5-3-4-6-14/h7,13H,3-6,8-9H2,1-2H3/p+1/b13-10-
InChIKeyWPDZEDPWVIYOFR-RAXLEYEMSA-O
XLogP1.39
TPSA28.29 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
CID 15945262
N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
CID 15945344
2-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-1,1-dimethylhydrazine iodide
CID 16195958
Cyclohex-1-ene, 1-ethylamino-3-ethylimino-5,5-dimethyl-
CID 130849495
Pyrrolidine, 4,4-dimethyl-2-(4,4,5-trimethyl-1-pyrrolin-2-yl)methylene-
CID 171384716
1-(5,5-Dimethyl-3-pyrrolidino-cyclohex-2-en-1-ylidene)piperidin-1-ium;iodide
CID 2307153
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine;iodide
CID 2308084
(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidene-cyclohexen-1-yl)-dipropyl-amine;iodide
CID 2315545
N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine
CID 2315561
1-(5,5-Dimethyl-3-pyrrolidino-cyclohex-2-en-1-ylidene)azepan-1-ium;iodide
CID 2324207
2-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-1,1-dimethylhydrazine
CID 4604928
1-[3-(Aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium iodide
CID 16238412

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine?
The IUPAC name of 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine (CID 7062678) is 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine.
What is the SMILES notation for 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine?
The canonical SMILES for 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine is [H]/N=C1/C=C([NH+]2CCCC2)CC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine?
The InChIKey is WPDZEDPWVIYOFR-RAXLEYEMSA-O. The full InChI is InChI=1S/C12H20N2/c1-12(2)8-10(13)7-11(9-12)14-5-3-4-6-14/h7,13H,3-6,8-9H2,1-2H3/p+1/b13-10-.
What are the key properties of 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine?
5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine has a molecular weight of 193.31 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-imine is sourced from PubChem (CID 7062678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).