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

C14H24N2+2 — CID 2314670

IUPAC1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium
SMILESCC1(C)CC([NH+]2CC2)=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/p+1
InChIKeyLJZQTQCAJSTRKT-UHFFFAOYSA-O
MW220.36 g/mol
LogP0.84
Rot. Bonds1

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

1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium (PubChem CID 2314670) has the molecular formula C14H24N2+2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium
PubChem CID2314670
Molecular FormulaC14H24N2+2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium
SMILESCC1(C)CC([NH+]2CC2)=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/p+1
InChIKeyLJZQTQCAJSTRKT-UHFFFAOYSA-O
XLogP0.84
TPSA7.45 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
CID 15945344
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
(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
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
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium
CID 2307074
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium
CID 2307152
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium
CID 2308083
1-[3-(Aziridin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium
CID 2314671
(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium
CID 2315544

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium?
The IUPAC name of 1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium (CID 2314670) is 1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium.
What is the SMILES notation for 1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium?
The canonical SMILES for 1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium is CC1(C)CC([NH+]2CC2)=CC(=[N+]2CCCC2)C1.
What is the InChIKey of 1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium?
The InChIKey is LJZQTQCAJSTRKT-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium?
1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium has a molecular weight of 220.36 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aziridin-1-ium-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]pyrrolidin-1-ium is sourced from PubChem (CID 2314670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).