1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane

C15H26N3+ — CID 135045379

IUPAC1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC1=C(N2CCCC2)CCC1[N+]12CCN(CC1)CC2
InChIInChI=1S/C15H26N3/c1-2-6-17(5-1)14-3-4-15(13-14)18-10-7-16(8-11-18)9-12-18/h13,15H,1-12H2/q+1
InChIKeyAKVIDKVMRJTEPD-UHFFFAOYSA-N
MW248.39 g/mol
LogP1.27
Rot. Bonds2

About 1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane

1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 135045379) has the molecular formula C15H26N3+ and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID135045379
Molecular FormulaC15H26N3+
Molecular Weight248.39 g/mol
Exact Mass248.21
IUPAC Name1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC1=C(N2CCCC2)CCC1[N+]12CCN(CC1)CC2
InChIInChI=1S/C15H26N3/c1-2-6-17(5-1)14-3-4-15(13-14)18-10-7-16(8-11-18)9-12-18/h13,15H,1-12H2/q+1
InChIKeyAKVIDKVMRJTEPD-UHFFFAOYSA-N
XLogP1.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-Piperidin-1-ylcyclopent-2-en-1-yl)piperidine
CID 14315932
1-(2-Piperidin-1-ylcyclohex-2-en-1-yl)piperidine
CID 14315940
1-[(1S)-2-piperidin-1-ylcyclohex-2-en-1-yl]piperidine
CID 135086295
1-[(1S)-2-piperidin-1-ylcyclopent-2-en-1-yl]piperidine
CID 135086432

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane (CID 135045379) is 1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane is C1=C(N2CCCC2)CCC1[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is AKVIDKVMRJTEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N3/c1-2-6-17(5-1)14-3-4-15(13-14)18-10-7-16(8-11-18)9-12-18/h13,15H,1-12H2/q+1.
What are the key properties of 1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane?
1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 248.39 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrolidin-1-ylcyclopent-2-en-1-yl)-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 135045379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).