2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide

C25H27BrN2O3S — CID 87437158

IUPAC2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide
SMILESCC(=O)OCCn1cc[n+](Cc2ccccc2)c1C.Oc1sccc1-c1ccccc1.[Br-]
InChIInChI=1S/C15H19N2O2.C10H8OS.BrH/c1-13-16(10-11-19-14(2)18)8-9-17(13)12-15-6-4-3-5-7-15;11-10-9(6-7-12-10)8-4-2-1-3-5-8;/h3-9H,10-12H2,1-2H3;1-7,11H;1H/q+1;;/p-1
InChIKeyUPQQBFISKNVSLT-UHFFFAOYSA-M
MW515.47 g/mol
LogP1.82
Rot. Bonds6

About 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide

2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide (PubChem CID 87437158) has the molecular formula C25H27BrN2O3S and a molecular weight of 515.47 g/mol. Its IUPAC name is 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide.

Molecular Properties

Compound Name2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide
PubChem CID87437158
Molecular FormulaC25H27BrN2O3S
Molecular Weight515.47 g/mol
Exact Mass514.09
IUPAC Name2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide
SMILESCC(=O)OCCn1cc[n+](Cc2ccccc2)c1C.Oc1sccc1-c1ccccc1.[Br-]
InChIInChI=1S/C15H19N2O2.C10H8OS.BrH/c1-13-16(10-11-19-14(2)18)8-9-17(13)12-15-6-4-3-5-7-15;11-10-9(6-7-12-10)8-4-2-1-3-5-8;/h3-9H,10-12H2,1-2H3;1-7,11H;1H/q+1;;/p-1
InChIKeyUPQQBFISKNVSLT-UHFFFAOYSA-M
XLogP1.82
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;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 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide?
The IUPAC name of 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide (CID 87437158) is 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide.
What is the SMILES notation for 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide?
The canonical SMILES for 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide is CC(=O)OCCn1cc[n+](Cc2ccccc2)c1C.Oc1sccc1-c1ccccc1.[Br-].
What is the InChIKey of 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide?
The InChIKey is UPQQBFISKNVSLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N2O2.C10H8OS.BrH/c1-13-16(10-11-19-14(2)18)8-9-17(13)12-15-6-4-3-5-7-15;11-10-9(6-7-12-10)8-4-2-1-3-5-8;/h3-9H,10-12H2,1-2H3;1-7,11H;1H/q+1;;/p-1.
What are the key properties of 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide?
2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide has a molecular weight of 515.47 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl acetate;3-phenylthiophen-2-ol;bromide is sourced from PubChem (CID 87437158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).