2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide

C15H23BrN2O4 — CID 90678973

IUPAC2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide
SMILESCCC1C(=O)OCC1Cc1c[n+](CCOC(C)=O)cn1C.[Br-]
InChIInChI=1S/C15H23N2O4.BrH/c1-4-14-12(9-21-15(14)19)7-13-8-17(10-16(13)3)5-6-20-11(2)18;/h8,10,12,14H,4-7,9H2,1-3H3;1H/q+1;/p-1
InChIKeyZEVRTMGUFSLNNO-UHFFFAOYSA-M
MW375.26 g/mol
LogP-2.38
Rot. Bonds6

About 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide

2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide (PubChem CID 90678973) has the molecular formula C15H23BrN2O4 and a molecular weight of 375.26 g/mol. Its IUPAC name is 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide.

Molecular Properties

Compound Name2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide
PubChem CID90678973
Molecular FormulaC15H23BrN2O4
Molecular Weight375.26 g/mol
Exact Mass374.08
IUPAC Name2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide
SMILESCCC1C(=O)OCC1Cc1c[n+](CCOC(C)=O)cn1C.[Br-]
InChIInChI=1S/C15H23N2O4.BrH/c1-4-14-12(9-21-15(14)19)7-13-8-17(10-16(13)3)5-6-20-11(2)18;/h8,10,12,14H,4-7,9H2,1-3H3;1H/q+1;/p-1
InChIKeyZEVRTMGUFSLNNO-UHFFFAOYSA-M
XLogP-2.38
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 5-2.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide?
The IUPAC name of 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide (CID 90678973) is 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide.
What is the SMILES notation for 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide?
The canonical SMILES for 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide is CCC1C(=O)OCC1Cc1c[n+](CCOC(C)=O)cn1C.[Br-].
What is the InChIKey of 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide?
The InChIKey is ZEVRTMGUFSLNNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23N2O4.BrH/c1-4-14-12(9-21-15(14)19)7-13-8-17(10-16(13)3)5-6-20-11(2)18;/h8,10,12,14H,4-7,9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide?
2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide has a molecular weight of 375.26 g/mol, XLogP of -2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate bromide is sourced from PubChem (CID 90678973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).