1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine

C16H27N2+ — CID 2308084

IUPAC1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine
SMILESCC1(C)CC(N2CCCC2)=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
InChIKeyJHLURTREAGIFPK-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.03
Rot. Bonds1

About 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine

1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine (PubChem CID 2308084) has the molecular formula C16H27N2+ and a molecular weight of 247.41 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine
PubChem CID2308084
Molecular FormulaC16H27N2+
Molecular Weight247.41 g/mol
Exact Mass247.22
IUPAC Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine
SMILESCC1(C)CC(N2CCCC2)=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
InChIKeyJHLURTREAGIFPK-UHFFFAOYSA-N
XLogP3.03
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine?
The IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine (CID 2308084) is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine.
What is the SMILES notation for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine?
The canonical SMILES for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine is CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCC2)C1.
What is the InChIKey of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine?
The InChIKey is JHLURTREAGIFPK-UHFFFAOYSA-N. 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.
What are the key properties of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine?
1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine has a molecular weight of 247.41 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine is sourced from PubChem (CID 2308084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).