5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium

C13H20N+ — CID 155622549

IUPAC5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium
SMILESCC(C)C1=C2CCCC2C2=[N+]1CCC2
InChIInChI=1S/C13H20N/c1-9(2)13-11-6-3-5-10(11)12-7-4-8-14(12)13/h9-10H,3-8H2,1-2H3/q+1
InChIKeyWRUSEBKINXIHEG-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.96
Rot. Bonds1

About 5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium

5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium (PubChem CID 155622549) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is 5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium.

Molecular Properties

Compound Name5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium
PubChem CID155622549
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium
SMILESCC(C)C1=C2CCCC2C2=[N+]1CCC2
InChIInChI=1S/C13H20N/c1-9(2)13-11-6-3-5-10(11)12-7-4-8-14(12)13/h9-10H,3-8H2,1-2H3/q+1
InChIKeyWRUSEBKINXIHEG-UHFFFAOYSA-N
XLogP2.96
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1,5-Dimethyl-2,3-dihydropyrrol-4-yl)ethyl]-4,5-dimethyl-2,3-dihydropyrrole
CID 59937188
3-(2,5-dimethyl-3H-pyrrol-4-yl)-N,N-dipropylbutan-1-amine
CID 170409744

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium?
The IUPAC name of 5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium (CID 155622549) is 5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium.
What is the SMILES notation for 5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium?
The canonical SMILES for 5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium is CC(C)C1=C2CCCC2C2=[N+]1CCC2.
What is the InChIKey of 5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium?
The InChIKey is WRUSEBKINXIHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N/c1-9(2)13-11-6-3-5-10(11)12-7-4-8-14(12)13/h9-10H,3-8H2,1-2H3/q+1.
What are the key properties of 5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium?
5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium has a molecular weight of 190.31 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-cyclopenta[a]pyrrolizin-4-ium is sourced from PubChem (CID 155622549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).