(2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one

C14H24NO+ — CID 11775744

IUPAC(2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one
SMILESCC1CCC/C(=C\[C@@H]2CCC[N+]2(C)C)C1=O
InChIInChI=1S/C14H24NO/c1-11-6-4-7-12(14(11)16)10-13-8-5-9-15(13,2)3/h10-11,13H,4-9H2,1-3H3/q+1/b12-10+/t11?,13-/m0/s1
InChIKeyBXGGCUDENGKCBU-MYGNHRCSSA-N
MW222.35 g/mol
LogP2.54
Rot. Bonds1

About (2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one

(2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one (PubChem CID 11775744) has the molecular formula C14H24NO+ and a molecular weight of 222.35 g/mol. Its IUPAC name is (2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one
PubChem CID11775744
Molecular FormulaC14H24NO+
Molecular Weight222.35 g/mol
Exact Mass222.19
IUPAC Name(2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one
SMILESCC1CCC/C(=C\[C@@H]2CCC[N+]2(C)C)C1=O
InChIInChI=1S/C14H24NO/c1-11-6-4-7-12(14(11)16)10-13-8-5-9-15(13,2)3/h10-11,13H,4-9H2,1-3H3/q+1/b12-10+/t11?,13-/m0/s1
InChIKeyBXGGCUDENGKCBU-MYGNHRCSSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Ethanone, 1-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-(9CI)
CID 585756
(6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one
CID 10465625
(2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]cyclohexan-1-one
CID 44350150
(2E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one
CID 44350220
(2Z)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one
CID 44350318
1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10012258
(6Z)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one
CID 44350168
2-Acetyltrop-2-ene
CID 10877478
Ferruginine methiodide
CID 135048
1-(1,2,3,5,6,8a-Hexahydroindolizin-8-yl)butan-1-one
CID 10932306
1-((8aR)-1,2,3,5,6,8a-Hexahydroindolizin-8-yl)butan-1-one
CID 182107
1-(8-Methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)propan-1-one
CID 12036868

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of (2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one (CID 11775744) is (2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for (2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one is CC1CCC/C(=C\[C@@H]2CCC[N+]2(C)C)C1=O.
What is the InChIKey of (2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one?
The InChIKey is BXGGCUDENGKCBU-MYGNHRCSSA-N. The full InChI is InChI=1S/C14H24NO/c1-11-6-4-7-12(14(11)16)10-13-8-5-9-15(13,2)3/h10-11,13H,4-9H2,1-3H3/q+1/b12-10+/t11?,13-/m0/s1.
What are the key properties of (2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one?
(2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one has a molecular weight of 222.35 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 11775744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).