1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium

C11H14N+ — CID 3286883

IUPAC1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESC[N+]1=C(c2ccccc2)CCC1
InChIInChI=1S/C11H14N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/q+1
InChIKeyQXIYQPJZZZYUMB-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.91
Rot. Bonds1

About 1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium

1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 3286883) has the molecular formula C11H14N+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID3286883
Molecular FormulaC11H14N+
Molecular Weight160.24 g/mol
Exact Mass160.11
IUPAC Name1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESC[N+]1=C(c2ccccc2)CCC1
InChIInChI=1S/C11H14N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/q+1
InChIKeyQXIYQPJZZZYUMB-UHFFFAOYSA-N
XLogP1.91
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.91
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 1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium (CID 3286883) is 1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium is C[N+]1=C(c2ccccc2)CCC1.
What is the InChIKey of 1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is QXIYQPJZZZYUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/q+1.
What are the key properties of 1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium?
1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 160.24 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 3286883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).