benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide

C22H23BrN2O2 — CID 12005763

IUPACbenzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide
SMILESCc1ccc(-c2c[n+](CC(=O)OCc3ccccc3)c3n2CCC3)cc1.[Br-]
InChIInChI=1S/C22H23N2O2.BrH/c1-17-9-11-19(12-10-17)20-14-23(21-8-5-13-24(20)21)15-22(25)26-16-18-6-3-2-4-7-18;/h2-4,6-7,9-12,14H,5,8,13,15-16H2,1H3;1H/q+1;/p-1
InChIKeyWJQCOQIPYAQXPO-UHFFFAOYSA-M
MW427.34 g/mol
LogP0.44
Rot. Bonds5

About benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide

benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide (PubChem CID 12005763) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide.

Molecular Properties

Compound Namebenzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide
PubChem CID12005763
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Namebenzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide
SMILESCc1ccc(-c2c[n+](CC(=O)OCc3ccccc3)c3n2CCC3)cc1.[Br-]
InChIInChI=1S/C22H23N2O2.BrH/c1-17-9-11-19(12-10-17)20-14-23(21-8-5-13-24(20)21)15-22(25)26-16-18-6-3-2-4-7-18;/h2-4,6-7,9-12,14H,5,8,13,15-16H2,1H3;1H/q+1;/p-1
InChIKeyWJQCOQIPYAQXPO-UHFFFAOYSA-M
XLogP0.44
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide?
The IUPAC name of benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide (CID 12005763) is benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide.
What is the SMILES notation for benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide?
The canonical SMILES for benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide is Cc1ccc(-c2c[n+](CC(=O)OCc3ccccc3)c3n2CCC3)cc1.[Br-].
What is the InChIKey of benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide?
The InChIKey is WJQCOQIPYAQXPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2O2.BrH/c1-17-9-11-19(12-10-17)20-14-23(21-8-5-13-24(20)21)15-22(25)26-16-18-6-3-2-4-7-18;/h2-4,6-7,9-12,14H,5,8,13,15-16H2,1H3;1H/q+1;/p-1.
What are the key properties of benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide?
benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide has a molecular weight of 427.34 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetate bromide is sourced from PubChem (CID 12005763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).