(2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium

C16H26N+ — CID 58772950

IUPAC(2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium
SMILESCC[C@@H]1CCC[N+]1(C)CCCc1ccccc1
InChIInChI=1S/C16H26N/c1-3-16-12-8-14-17(16,2)13-7-11-15-9-5-4-6-10-15/h4-6,9-10,16H,3,7-8,11-14H2,1-2H3/q+1/t16-,17?/m1/s1
InChIKeyFFANICXUNKPDMY-TZHYSIJRSA-N
MW232.39 g/mol
LogP3.64
Rot. Bonds5

About (2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium

(2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium (PubChem CID 58772950) has the molecular formula C16H26N+ and a molecular weight of 232.39 g/mol. Its IUPAC name is (2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name(2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium
PubChem CID58772950
Molecular FormulaC16H26N+
Molecular Weight232.39 g/mol
Exact Mass232.21
IUPAC Name(2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium
SMILESCC[C@@H]1CCC[N+]1(C)CCCc1ccccc1
InChIInChI=1S/C16H26N/c1-3-16-12-8-14-17(16,2)13-7-11-15-9-5-4-6-10-15/h4-6,9-10,16H,3,7-8,11-14H2,1-2H3/q+1/t16-,17?/m1/s1
InChIKeyFFANICXUNKPDMY-TZHYSIJRSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66901927
[(2R)-1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 66902641
[1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69370108
[(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902525
[1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69371141
[(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate
CID 87198020
1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium
CID 166930456
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902586
[(2R)-1-methyl-1-(3-pyridin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902646
4-phenylbutylbenzene
CID 141301927
ethane;bis(2-ethyloxirane);3-phenylpropylbenzene
CID 159337252
butylbenzene;pyrrolidin-2-one
CID 175394564

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium?
The IUPAC name of (2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium (CID 58772950) is (2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium.
What is the SMILES notation for (2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium?
The canonical SMILES for (2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium is CC[C@@H]1CCC[N+]1(C)CCCc1ccccc1.
What is the InChIKey of (2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium?
The InChIKey is FFANICXUNKPDMY-TZHYSIJRSA-N. The full InChI is InChI=1S/C16H26N/c1-3-16-12-8-14-17(16,2)13-7-11-15-9-5-4-6-10-15/h4-6,9-10,16H,3,7-8,11-14H2,1-2H3/q+1/t16-,17?/m1/s1.
What are the key properties of (2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium?
(2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium has a molecular weight of 232.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium is sourced from PubChem (CID 58772950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).