1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one

C13H18N3O+ — CID 15065588

IUPAC1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESCc1c[n+](C)cn1CC#CCN1CCCC1=O
InChIInChI=1S/C13H18N3O/c1-12-10-14(2)11-16(12)8-4-3-7-15-9-5-6-13(15)17/h10-11H,5-9H2,1-2H3/q+1
InChIKeyOYWRKXOWQUUJPB-UHFFFAOYSA-N
MW232.31 g/mol
LogP0.25
Rot. Bonds2

About 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one

1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one (PubChem CID 15065588) has the molecular formula C13H18N3O+ and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one
PubChem CID15065588
Molecular FormulaC13H18N3O+
Molecular Weight232.31 g/mol
Exact Mass232.14
IUPAC Name1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESCc1c[n+](C)cn1CC#CCN1CCCC1=O
InChIInChI=1S/C13H18N3O/c1-12-10-14(2)11-16(12)8-4-3-7-15-9-5-6-13(15)17/h10-11H,5-9H2,1-2H3/q+1
InChIKeyOYWRKXOWQUUJPB-UHFFFAOYSA-N
XLogP0.25
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one (CID 15065588) is 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one is Cc1c[n+](C)cn1CC#CCN1CCCC1=O.
What is the InChIKey of 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one?
The InChIKey is OYWRKXOWQUUJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O/c1-12-10-14(2)11-16(12)8-4-3-7-15-9-5-6-13(15)17/h10-11H,5-9H2,1-2H3/q+1.
What are the key properties of 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one?
1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one has a molecular weight of 232.31 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 15065588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).