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

C28H27BrN2O2 — CID 10051815

IUPAC5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide
SMILESCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C28H27N2O2.BrH/c1-22-29(20-23-11-5-2-6-12-23)17-18-30(22)21-26-19-28(27(31)32-26,24-13-7-3-8-14-24)25-15-9-4-10-16-25;/h2-18,26H,19-21H2,1H3;1H/q+1;/p-1
InChIKeyRXEGQHAUWRNUNP-UHFFFAOYSA-M
MW503.44 g/mol
LogP1.44
Rot. Bonds6

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

5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide (PubChem CID 10051815) has the molecular formula C28H27BrN2O2 and a molecular weight of 503.44 g/mol. Its IUPAC name is 5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide.

Molecular Properties

Compound Name5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide
PubChem CID10051815
Molecular FormulaC28H27BrN2O2
Molecular Weight503.44 g/mol
Exact Mass502.13
IUPAC Name5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide
SMILESCc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C28H27N2O2.BrH/c1-22-29(20-23-11-5-2-6-12-23)17-18-30(22)21-26-19-28(27(31)32-26,24-13-7-3-8-14-24)25-15-9-4-10-16-25;/h2-18,26H,19-21H2,1H3;1H/q+1;/p-1
InChIKeyRXEGQHAUWRNUNP-UHFFFAOYSA-M
XLogP1.44
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 51.44
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 5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide?
The IUPAC name of 5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide (CID 10051815) is 5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide.
What is the SMILES notation for 5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide?
The canonical SMILES for 5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide is Cc1n(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc[n+]1Cc1ccccc1.[Br-].
What is the InChIKey of 5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide?
The InChIKey is RXEGQHAUWRNUNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27N2O2.BrH/c1-22-29(20-23-11-5-2-6-12-23)17-18-30(22)21-26-19-28(27(31)32-26,24-13-7-3-8-14-24)25-15-9-4-10-16-25;/h2-18,26H,19-21H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide?
5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide has a molecular weight of 503.44 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-benzyl-2-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide is sourced from PubChem (CID 10051815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).