[(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium

C12H20N2+2 — CID 7127664

IUPAC[(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium
SMILES[NH3+]C[C@H](c1ccccc1)[NH+]1CCCC1
InChIInChI=1S/C12H18N2/c13-10-12(14-8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,13H2/p+2/t12-/m1/s1
InChIKeyDIFGFCHLYHBEMH-GFCCVEGCSA-P
MW192.31 g/mol
LogP-0.35
Rot. Bonds3

About [(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium

[(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium (PubChem CID 7127664) has the molecular formula C12H20N2+2 and a molecular weight of 192.31 g/mol. Its IUPAC name is [(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium.

Molecular Properties

Compound Name[(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium
PubChem CID7127664
Molecular FormulaC12H20N2+2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name[(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium
SMILES[NH3+]C[C@H](c1ccccc1)[NH+]1CCCC1
InChIInChI=1S/C12H18N2/c13-10-12(14-8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,13H2/p+2/t12-/m1/s1
InChIKeyDIFGFCHLYHBEMH-GFCCVEGCSA-P
XLogP-0.35
TPSA32.08 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium?
The IUPAC name of [(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium (CID 7127664) is [(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium.
What is the SMILES notation for [(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium?
The canonical SMILES for [(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium is [NH3+]C[C@H](c1ccccc1)[NH+]1CCCC1.
What is the InChIKey of [(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium?
The InChIKey is DIFGFCHLYHBEMH-GFCCVEGCSA-P. The full InChI is InChI=1S/C12H18N2/c13-10-12(14-8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,13H2/p+2/t12-/m1/s1.
What are the key properties of [(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium?
[(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium has a molecular weight of 192.31 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]azanium is sourced from PubChem (CID 7127664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).