benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide

C21H21BrN2O2 — CID 12004578

IUPACbenzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide
SMILESO=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)OCc1ccccc1.[Br-]
InChIInChI=1S/C21H21N2O2.BrH/c24-21(25-16-17-8-3-1-4-9-17)15-22-14-19(18-10-5-2-6-11-18)23-13-7-12-20(22)23;/h1-6,8-11,14H,7,12-13,15-16H2;1H/q+1;/p-1
InChIKeyOXFKUPRYQCCQMH-UHFFFAOYSA-M
MW413.32 g/mol
LogP0.14
Rot. Bonds5

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

benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide (PubChem CID 12004578) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide.

Molecular Properties

Compound Namebenzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide
PubChem CID12004578
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Namebenzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide
SMILESO=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)OCc1ccccc1.[Br-]
InChIInChI=1S/C21H21N2O2.BrH/c24-21(25-16-17-8-3-1-4-9-17)15-22-14-19(18-10-5-2-6-11-18)23-13-7-12-20(22)23;/h1-6,8-11,14H,7,12-13,15-16H2;1H/q+1;/p-1
InChIKeyOXFKUPRYQCCQMH-UHFFFAOYSA-M
XLogP0.14
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide?
The IUPAC name of benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide (CID 12004578) is benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide.
What is the SMILES notation for benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide?
The canonical SMILES for benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide is O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)OCc1ccccc1.[Br-].
What is the InChIKey of benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide?
The InChIKey is OXFKUPRYQCCQMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O2.BrH/c24-21(25-16-17-8-3-1-4-9-17)15-22-14-19(18-10-5-2-6-11-18)23-13-7-12-20(22)23;/h1-6,8-11,14H,7,12-13,15-16H2;1H/q+1;/p-1.
What are the key properties of benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide?
benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide has a molecular weight of 413.32 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate bromide is sourced from PubChem (CID 12004578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).