2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide

C19H19BrN2 — CID 16682272

IUPAC2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESCc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCC3)cc1.[Br-]
InChIInChI=1S/C19H19N2.BrH/c1-15-9-11-16(12-10-15)18-14-20-13-5-8-19(20)21(18)17-6-3-2-4-7-17;/h2-4,6-7,9-12,14H,5,8,13H2,1H3;1H/q+1;/p-1
InChIKeyGBKZHCQJQILQRT-UHFFFAOYSA-M
MW355.28 g/mol
LogP0.69
Rot. Bonds2

About 2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide

2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (PubChem CID 16682272) has the molecular formula C19H19BrN2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
PubChem CID16682272
Molecular FormulaC19H19BrN2
Molecular Weight355.28 g/mol
Exact Mass354.07
IUPAC Name2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESCc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCC3)cc1.[Br-]
InChIInChI=1S/C19H19N2.BrH/c1-15-9-11-16(12-10-15)18-14-20-13-5-8-19(20)21(18)17-6-3-2-4-7-17;/h2-4,6-7,9-12,14H,5,8,13H2,1H3;1H/q+1;/p-1
InChIKeyGBKZHCQJQILQRT-UHFFFAOYSA-M
XLogP0.69
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 50.69
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 2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The IUPAC name of 2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (CID 16682272) is 2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.
What is the SMILES notation for 2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The canonical SMILES for 2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is Cc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCC3)cc1.[Br-].
What is the InChIKey of 2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The InChIKey is GBKZHCQJQILQRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N2.BrH/c1-15-9-11-16(12-10-15)18-14-20-13-5-8-19(20)21(18)17-6-3-2-4-7-17;/h2-4,6-7,9-12,14H,5,8,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide has a molecular weight of 355.28 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is sourced from PubChem (CID 16682272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).