2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol

C10H18N3O+ — CID 102468956

IUPAC2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol
SMILESOCCn1cc[n+](C[C@@H]2CCCN2)c1
InChIInChI=1S/C10H18N3O/c14-7-6-12-4-5-13(9-12)8-10-2-1-3-11-10/h4-5,9-11,14H,1-3,6-8H2/q+1/t10-/m0/s1
InChIKeyDJIUHIGLOQTSEH-JTQLQIEISA-N
MW196.27 g/mol
LogP-0.48
Rot. Bonds4

About 2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol

2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol (PubChem CID 102468956) has the molecular formula C10H18N3O+ and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol
PubChem CID102468956
Molecular FormulaC10H18N3O+
Molecular Weight196.27 g/mol
Exact Mass196.14
IUPAC Name2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol
SMILESOCCn1cc[n+](C[C@@H]2CCCN2)c1
InChIInChI=1S/C10H18N3O/c14-7-6-12-4-5-13(9-12)8-10-2-1-3-11-10/h4-5,9-11,14H,1-3,6-8H2/q+1/t10-/m0/s1
InChIKeyDJIUHIGLOQTSEH-JTQLQIEISA-N
XLogP-0.48
TPSA41.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol?
The IUPAC name of 2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol (CID 102468956) is 2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol.
What is the SMILES notation for 2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol?
The canonical SMILES for 2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol is OCCn1cc[n+](C[C@@H]2CCCN2)c1.
What is the InChIKey of 2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol?
The InChIKey is DJIUHIGLOQTSEH-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18N3O/c14-7-6-12-4-5-13(9-12)8-10-2-1-3-11-10/h4-5,9-11,14H,1-3,6-8H2/q+1/t10-/m0/s1.
What are the key properties of 2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol?
2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol has a molecular weight of 196.27 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-pyrrolidin-2-yl]methyl]imidazol-3-ium-1-yl]ethanol is sourced from PubChem (CID 102468956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).