1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium

C14H23N2+ — CID 2314671

IUPAC1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium
SMILESCC1(C)CC(N2CC2)=CC(=[N+]2CCCC2)C1
InChIInChI=1S/C14H23N2/c1-14(2)10-12(15-5-3-4-6-15)9-13(11-14)16-7-8-16/h9H,3-8,10-11H2,1-2H3/q+1
InChIKeyLJZQTQCAJSTRKT-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.25
Rot. Bonds1

About 1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium

1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium (PubChem CID 2314671) has the molecular formula C14H23N2+ and a molecular weight of 219.35 g/mol. Its IUPAC name is 1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium
PubChem CID2314671
Molecular FormulaC14H23N2+
Molecular Weight219.35 g/mol
Exact Mass219.19
IUPAC Name1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium
SMILESCC1(C)CC(N2CC2)=CC(=[N+]2CCCC2)C1
InChIInChI=1S/C14H23N2/c1-14(2)10-12(15-5-3-4-6-15)9-13(11-14)16-7-8-16/h9H,3-8,10-11H2,1-2H3/q+1
InChIKeyLJZQTQCAJSTRKT-UHFFFAOYSA-N
XLogP2.25
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(5,5-Dimethyl-3-pyrrolidino-cyclohex-2-en-1-ylidene)-3,5-dimethyl-piperidin-1-ium;iodide
CID 3487983
1-(5,5-Dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide
CID 15055242
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide
CID 15945020
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
1-(5,5-Dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)-3,5-dimethylpiperidin-1-ium iodide
CID 16196162
1-(5,5-Dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium iodide
CID 16196225
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium?
The IUPAC name of 1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium (CID 2314671) is 1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium.
What is the SMILES notation for 1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium?
The canonical SMILES for 1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium is CC1(C)CC(N2CC2)=CC(=[N+]2CCCC2)C1.
What is the InChIKey of 1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium?
The InChIKey is LJZQTQCAJSTRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2/c1-14(2)10-12(15-5-3-4-6-15)9-13(11-14)16-7-8-16/h9H,3-8,10-11H2,1-2H3/q+1.
What are the key properties of 1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium?
1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium has a molecular weight of 219.35 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium is sourced from PubChem (CID 2314671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).