5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine

C12H21N2+ — CID 10980132

IUPAC5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine
SMILESCC1(C)CC(N)=CC(=[N+]2CCCC2)C1
InChIInChI=1S/C12H20N2/c1-12(2)8-10(13)7-11(9-12)14-5-3-4-6-14/h7,13H,3-6,8-9H2,1-2H3/p+1
InChIKeyWPDZEDPWVIYOFR-UHFFFAOYSA-O
MW193.31 g/mol
LogP1.90
Rot. Bonds

About 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine

5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine (PubChem CID 10980132) has the molecular formula C12H21N2+ and a molecular weight of 193.31 g/mol. Its IUPAC name is 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine
PubChem CID10980132
Molecular FormulaC12H21N2+
Molecular Weight193.31 g/mol
Exact Mass193.17
IUPAC Name5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine
SMILESCC1(C)CC(N)=CC(=[N+]2CCCC2)C1
InChIInChI=1S/C12H20N2/c1-12(2)8-10(13)7-11(9-12)14-5-3-4-6-14/h7,13H,3-6,8-9H2,1-2H3/p+1
InChIKeyWPDZEDPWVIYOFR-UHFFFAOYSA-O
XLogP1.90
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
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 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine?
The IUPAC name of 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine (CID 10980132) is 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine.
What is the SMILES notation for 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine?
The canonical SMILES for 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine is CC1(C)CC(N)=CC(=[N+]2CCCC2)C1.
What is the InChIKey of 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine?
The InChIKey is WPDZEDPWVIYOFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2/c1-12(2)8-10(13)7-11(9-12)14-5-3-4-6-14/h7,13H,3-6,8-9H2,1-2H3/p+1.
What are the key properties of 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine?
5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine has a molecular weight of 193.31 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine is sourced from PubChem (CID 10980132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).