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

C13H18IN3O — CID 15065587

IUPAC1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide
SMILESCc1c[n+](C)cn1CC#CCN1CCCC1=O.[I-]
InChIInChI=1S/C13H18N3O.HI/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;1H/q+1;/p-1
InChIKeyKWCRTVGXKRCRNF-UHFFFAOYSA-M
MW359.21 g/mol
LogP-2.75
Rot. Bonds2

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

1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide (PubChem CID 15065587) has the molecular formula C13H18IN3O and a molecular weight of 359.21 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide.

Molecular Properties

Compound Name1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide
PubChem CID15065587
Molecular FormulaC13H18IN3O
Molecular Weight359.21 g/mol
Exact Mass359.05
IUPAC Name1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide
SMILESCc1c[n+](C)cn1CC#CCN1CCCC1=O.[I-]
InChIInChI=1S/C13H18N3O.HI/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;1H/q+1;/p-1
InChIKeyKWCRTVGXKRCRNF-UHFFFAOYSA-M
XLogP-2.75
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 5-2.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one
CID 21390529
1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 23179439
1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide
CID 45266323
1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one
CID 122242070
methyl 5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]pyrazine-2-carboxylate
CID 122242097
1-[2-(2,2-dimethoxyethylamino)propyl]pyrrolidin-2-one
CID 63696542
1-[2-[(2,4,6-trimethylphenyl)methylamino]propyl]pyrrolidin-2-one
CID 60936524
1-[2-[(5-fluoro-2-methylphenyl)methylamino]propyl]pyrrolidin-2-one
CID 103943702
1-(3-pyridin-2-ylprop-2-ynyl)pyrrolidin-2-one
CID 122242026
1-[2-(1,3-thiazol-5-ylmethylamino)propyl]pyrrolidin-2-one
CID 62758526
1-prop-2-ynylazocan-2-one
CID 61344680
1-[2-[(1-oxothian-4-yl)amino]propyl]pyrrolidin-2-one
CID 54981585

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide?
The IUPAC name of 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide (CID 15065587) is 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide.
What is the SMILES notation for 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide?
The canonical SMILES for 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide is Cc1c[n+](C)cn1CC#CCN1CCCC1=O.[I-].
What is the InChIKey of 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide?
The InChIKey is KWCRTVGXKRCRNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N3O.HI/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;1H/q+1;/p-1.
What are the key properties of 1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide?
1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide has a molecular weight of 359.21 g/mol, XLogP of -2.75, 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 iodide is sourced from PubChem (CID 15065587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).