1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium

C16H28N2+2 — CID 2308083

IUPAC1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium
SMILESCC1(C)CC([NH+]2CCCC2)=CC(=[N+]2CCCC2)C1
InChIInChI=1S/C16H27N2/c1-16(2)12-14(17-7-3-4-8-17)11-15(13-16)18-9-5-6-10-18/h11H,3-10,12-13H2,1-2H3/q+1/p+1
InChIKeyJHLURTREAGIFPK-UHFFFAOYSA-O
MW248.41 g/mol
LogP1.62
Rot. Bonds1

About 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium

1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium (PubChem CID 2308083) has the molecular formula C16H28N2+2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium
PubChem CID2308083
Molecular FormulaC16H28N2+2
Molecular Weight248.41 g/mol
Exact Mass248.22
IUPAC Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium
SMILESCC1(C)CC([NH+]2CCCC2)=CC(=[N+]2CCCC2)C1
InChIInChI=1S/C16H27N2/c1-16(2)12-14(17-7-3-4-8-17)11-15(13-16)18-9-5-6-10-18/h11H,3-10,12-13H2,1-2H3/q+1/p+1
InChIKeyJHLURTREAGIFPK-UHFFFAOYSA-O
XLogP1.62
TPSA7.45 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
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-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-[3-but-3-enyl-1-[(1Z)-1-(cyclohexa-2,4-dien-1-ylideneamino)buta-1,3-dienyl]pyrrolidin-3-yl]-N-methylethenamine
CID 173832936
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
(5,5-Dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-dipropylazanium
CID 2307863

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium?
The IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium (CID 2308083) is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium.
What is the SMILES notation for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium?
The canonical SMILES for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium is CC1(C)CC([NH+]2CCCC2)=CC(=[N+]2CCCC2)C1.
What is the InChIKey of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium?
The InChIKey is JHLURTREAGIFPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27N2/c1-16(2)12-14(17-7-3-4-8-17)11-15(13-16)18-9-5-6-10-18/h11H,3-10,12-13H2,1-2H3/q+1/p+1.
What are the key properties of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium?
1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium has a molecular weight of 248.41 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylcyclohex-2-en-1-ylidene)pyrrolidin-1-ium is sourced from PubChem (CID 2308083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).