(2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium

C11H12N+ — CID 58153279

IUPAC(2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium
SMILESC[C@H]1C=CC=[N+]1c1ccccc1
InChIInChI=1S/C11H12N/c1-10-6-5-9-12(10)11-7-3-2-4-8-11/h2-10H,1H3/q+1/t10-/m0/s1
InChIKeyLANPHERYOMUEQD-JTQLQIEISA-N
MW158.22 g/mol
LogP2.36
Rot. Bonds1

About (2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium

(2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium (PubChem CID 58153279) has the molecular formula C11H12N+ and a molecular weight of 158.22 g/mol. Its IUPAC name is (2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium
PubChem CID58153279
Molecular FormulaC11H12N+
Molecular Weight158.22 g/mol
Exact Mass158.10
IUPAC Name(2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium
SMILESC[C@H]1C=CC=[N+]1c1ccccc1
InChIInChI=1S/C11H12N/c1-10-6-5-9-12(10)11-7-3-2-4-8-11/h2-10H,1H3/q+1/t10-/m0/s1
InChIKeyLANPHERYOMUEQD-JTQLQIEISA-N
XLogP2.36
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium?
The IUPAC name of (2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium (CID 58153279) is (2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium.
What is the SMILES notation for (2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium?
The canonical SMILES for (2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium is C[C@H]1C=CC=[N+]1c1ccccc1.
What is the InChIKey of (2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium?
The InChIKey is LANPHERYOMUEQD-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12N/c1-10-6-5-9-12(10)11-7-3-2-4-8-11/h2-10H,1H3/q+1/t10-/m0/s1.
What are the key properties of (2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium?
(2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium has a molecular weight of 158.22 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-phenyl-2H-pyrrol-1-ium is sourced from PubChem (CID 58153279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).