[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium

C13H23N3+2 — CID 6965606

IUPAC[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium
SMILESCC[NH+]1CCC[C@@H]1C[NH2+]Cc1cccnc1
InChIInChI=1S/C13H21N3/c1-2-16-8-4-6-13(16)11-15-10-12-5-3-7-14-9-12/h3,5,7,9,13,15H,2,4,6,8,10-11H2,1H3/p+2/t13-/m1/s1
InChIKeyLOMXQNKDBFAGGB-CYBMUJFWSA-P
MW221.35 g/mol
LogP-0.79
Rot. Bonds5

About [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium

[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium (PubChem CID 6965606) has the molecular formula C13H23N3+2 and a molecular weight of 221.35 g/mol. Its IUPAC name is [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium.

Molecular Properties

Compound Name[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium
PubChem CID6965606
Molecular FormulaC13H23N3+2
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium
SMILESCC[NH+]1CCC[C@@H]1C[NH2+]Cc1cccnc1
InChIInChI=1S/C13H21N3/c1-2-16-8-4-6-13(16)11-15-10-12-5-3-7-14-9-12/h3,5,7,9,13,15H,2,4,6,8,10-11H2,1H3/p+2/t13-/m1/s1
InChIKeyLOMXQNKDBFAGGB-CYBMUJFWSA-P
XLogP-0.79
TPSA33.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium?
The IUPAC name of [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium (CID 6965606) is [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium.
What is the SMILES notation for [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium?
The canonical SMILES for [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium is CC[NH+]1CCC[C@@H]1C[NH2+]Cc1cccnc1.
What is the InChIKey of [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium?
The InChIKey is LOMXQNKDBFAGGB-CYBMUJFWSA-P. The full InChI is InChI=1S/C13H21N3/c1-2-16-8-4-6-13(16)11-15-10-12-5-3-7-14-9-12/h3,5,7,9,13,15H,2,4,6,8,10-11H2,1H3/p+2/t13-/m1/s1.
What are the key properties of [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium?
[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium has a molecular weight of 221.35 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium is sourced from PubChem (CID 6965606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).