3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane

C17H27N2+ — CID 90696908

IUPAC3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane
SMILESCC=c1c(C2C[N+]3(C)CCC2CC3)c[nH]c1=CCC
InChIInChI=1S/C17H27N2/c1-4-6-17-14(5-2)15(11-18-17)16-12-19(3)9-7-13(16)8-10-19/h5-6,11,13,16,18H,4,7-10,12H2,1-3H3/q+1
InChIKeyNJNQAJDEJNNLBF-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.96
Rot. Bonds2

About 3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane

3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane (PubChem CID 90696908) has the molecular formula C17H27N2+ and a molecular weight of 259.42 g/mol. Its IUPAC name is 3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane
PubChem CID90696908
Molecular FormulaC17H27N2+
Molecular Weight259.42 g/mol
Exact Mass259.22
IUPAC Name3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane
SMILESCC=c1c(C2C[N+]3(C)CCC2CC3)c[nH]c1=CCC
InChIInChI=1S/C17H27N2/c1-4-6-17-14(5-2)15(11-18-17)16-12-19(3)9-7-13(16)8-10-19/h5-6,11,13,16,18H,4,7-10,12H2,1-3H3/q+1
InChIKeyNJNQAJDEJNNLBF-UHFFFAOYSA-N
XLogP1.96
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-6-methyl-3-(1-propylpiperidin-4-yl)-1,5-dihydroindole
CID 144855194
3-[4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-azabicyclo[2.2.2]octane
CID 90755035
3-Methyl-5-(4-piperidin-1-ylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyridine
CID 118548942
4-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-1-methylpiperidine
CID 138711192
(2E)-2-[(4E)-4-ethylidene-1-methyl-5-piperidin-4-yl-2-pyridinylidene]ethanamine
CID 138711921
ethane;4-[(4Z,5E)-5-ethylidene-4-propylidene-1H-pyrrol-3-yl]piperidine
CID 141970096
4-[[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]methyl]piperidine;ethane
CID 141970100
5-[(6R)-2,6-dimethylpiperidin-1-yl]-1,2,3,4,4a,8a-hexahydroisoquinoline
CID 142417039
N-[(3E)-5-cyclohexylidene-3-methylpenta-1,3-dien-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 144619284
3-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-methyl-5,6-dihydro-1H-indole
CID 144855105
5-methyl-3-(1-pent-1-en-2-ylpiperidin-4-yl)-5,6-dihydro-1H-indole
CID 144855112
4-[(4Z)-4-[(Z)-but-2-enylidene]-5-methylidene-1-propylpyrrol-3-yl]piperidine
CID 167179416

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane (CID 90696908) is 3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane is CC=c1c(C2C[N+]3(C)CCC2CC3)c[nH]c1=CCC.
What is the InChIKey of 3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane?
The InChIKey is NJNQAJDEJNNLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2/c1-4-6-17-14(5-2)15(11-18-17)16-12-19(3)9-7-13(16)8-10-19/h5-6,11,13,16,18H,4,7-10,12H2,1-3H3/q+1.
What are the key properties of 3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane?
3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane has a molecular weight of 259.42 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylidene-5-propylidene-1H-pyrrol-3-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 90696908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).