5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide

C21H21BrN2O2 — CID 10093139

IUPAC5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide
SMILESC[n+]1ccn(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)c1.[Br-]
InChIInChI=1S/C21H21N2O2.BrH/c1-22-12-13-23(16-22)15-19-14-21(20(24)25-19,17-8-4-2-5-9-17)18-10-6-3-7-11-18;/h2-13,16,19H,14-15H2,1H3;1H/q+1;/p-1
InChIKeyARQLGHDSLPZPRV-UHFFFAOYSA-M
MW413.32 g/mol
LogP-0.38
Rot. Bonds4

About 5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide

5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide (PubChem CID 10093139) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is 5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide.

Molecular Properties

Compound Name5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide
PubChem CID10093139
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide
SMILESC[n+]1ccn(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)c1.[Br-]
InChIInChI=1S/C21H21N2O2.BrH/c1-22-12-13-23(16-22)15-19-14-21(20(24)25-19,17-8-4-2-5-9-17)18-10-6-3-7-11-18;/h2-13,16,19H,14-15H2,1H3;1H/q+1;/p-1
InChIKeyARQLGHDSLPZPRV-UHFFFAOYSA-M
XLogP-0.38
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 5-0.38
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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Related Compounds

chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate
CID 67925219
5-[(4-methylpyrazol-1-yl)methyl]-3,3-diphenyloxolan-2-one
CID 11724326
5-[(2,5-dimethylimidazol-1-yl)methyl]-3,3-diphenyloxolan-2-one
CID 15016078
5-[(2-tert-butylimidazol-1-yl)methyl]-3,3-diphenyloxolan-2-one;hydrochloride
CID 45265282
5-(bromomethyl)-3-(2-hydroxyphenyl)-3-phenyloxolan-2-one
CID 6432783
1-benzyl-3-methylimidazol-3-ium hexafluorophosphate
CID 11461285
methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one
CID 157064716
1-benzyl-3-methylimidazol-3-ium;gold(1+);chloride
CID 25070370
5-ethyl-3-(1H-imidazol-2-yl)-3-phenyloxolan-2-one
CID 70474539
1-benzyl-3-methylimidazol-3-ium;methyl sulfate
CID 87443435
octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173104343
1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 101387085

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide?
The IUPAC name of 5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide (CID 10093139) is 5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide.
What is the SMILES notation for 5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide?
The canonical SMILES for 5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide is C[n+]1ccn(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)c1.[Br-].
What is the InChIKey of 5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide?
The InChIKey is ARQLGHDSLPZPRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O2.BrH/c1-22-12-13-23(16-22)15-19-14-21(20(24)25-19,17-8-4-2-5-9-17)18-10-6-3-7-11-18;/h2-13,16,19H,14-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide?
5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide has a molecular weight of 413.32 g/mol, XLogP of -0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide is sourced from PubChem (CID 10093139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).