1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium

C18H17N2+ — CID 767688

IUPAC1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
SMILESc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCC3)cc1
InChIInChI=1S/C18H17N2/c1-3-8-15(9-4-1)17-14-19-13-7-12-18(19)20(17)16-10-5-2-6-11-16/h1-6,8-11,14H,7,12-13H2/q+1
InChIKeyAKPSPIRVNTXGNE-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.38
Rot. Bonds2

About 1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium

1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium (PubChem CID 767688) has the molecular formula C18H17N2+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium.

Molecular Properties

Compound Name1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
PubChem CID767688
Molecular FormulaC18H17N2+
Molecular Weight261.35 g/mol
Exact Mass261.14
IUPAC Name1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
SMILESc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCC3)cc1
InChIInChI=1S/C18H17N2/c1-3-8-15(9-4-1)17-14-19-13-7-12-18(19)20(17)16-10-5-2-6-11-16/h1-6,8-11,14H,7,12-13H2/q+1
InChIKeyAKPSPIRVNTXGNE-UHFFFAOYSA-N
XLogP3.38
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.38
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 1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
The IUPAC name of 1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium (CID 767688) is 1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium.
What is the SMILES notation for 1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
The canonical SMILES for 1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium is c1ccc(-c2c[n+]3c(n2-c2ccccc2)CCC3)cc1.
What is the InChIKey of 1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
The InChIKey is AKPSPIRVNTXGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2/c1-3-8-15(9-4-1)17-14-19-13-7-12-18(19)20(17)16-10-5-2-6-11-16/h1-6,8-11,14H,7,12-13H2/q+1.
What are the key properties of 1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium has a molecular weight of 261.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium is sourced from PubChem (CID 767688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).