3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium

C20H21N2+ — CID 1423323

IUPAC3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESc1ccc(CC[n+]2cc(-c3ccccc3)n3c2CCC3)cc1
InChIInChI=1S/C20H21N2/c1-3-8-17(9-4-1)13-15-21-16-19(18-10-5-2-6-11-18)22-14-7-12-20(21)22/h1-6,8-11,16H,7,12-15H2/q+1
InChIKeyMQSDETUOPVVJDT-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.63
Rot. Bonds4

About 3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium

3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (PubChem CID 1423323) has the molecular formula C20H21N2+ and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.

Molecular Properties

Compound Name3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
PubChem CID1423323
Molecular FormulaC20H21N2+
Molecular Weight289.40 g/mol
Exact Mass289.17
IUPAC Name3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESc1ccc(CC[n+]2cc(-c3ccccc3)n3c2CCC3)cc1
InChIInChI=1S/C20H21N2/c1-3-8-17(9-4-1)13-15-21-16-19(18-10-5-2-6-11-18)22-14-7-12-20(21)22/h1-6,8-11,16H,7,12-15H2/q+1
InChIKeyMQSDETUOPVVJDT-UHFFFAOYSA-N
XLogP3.63
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The IUPAC name of 3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (CID 1423323) is 3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.
What is the SMILES notation for 3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The canonical SMILES for 3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is c1ccc(CC[n+]2cc(-c3ccccc3)n3c2CCC3)cc1.
What is the InChIKey of 3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The InChIKey is MQSDETUOPVVJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2/c1-3-8-17(9-4-1)13-15-21-16-19(18-10-5-2-6-11-18)22-14-7-12-20(21)22/h1-6,8-11,16H,7,12-15H2/q+1.
What are the key properties of 3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium has a molecular weight of 289.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(2-phenylethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is sourced from PubChem (CID 1423323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).