1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide

C13H21IN2O — CID 45266323

IUPAC1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide
SMILESC[N+]1(CC#CCN2CCCC2=O)CCCC1.[I-]
InChIInChI=1S/C13H21N2O.HI/c1-15(11-4-5-12-15)10-3-2-8-14-9-6-7-13(14)16;/h4-12H2,1H3;1H/q+1;/p-1
InChIKeyMYFDCXADFDTHQT-UHFFFAOYSA-M
MW348.23 g/mol
LogP-2.14
Rot. Bonds2

About 1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide

1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide (PubChem CID 45266323) has the molecular formula C13H21IN2O and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide.

Molecular Properties

Compound Name1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide
PubChem CID45266323
Molecular FormulaC13H21IN2O
Molecular Weight348.23 g/mol
Exact Mass348.07
IUPAC Name1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide
SMILESC[N+]1(CC#CCN2CCCC2=O)CCCC1.[I-]
InChIInChI=1S/C13H21N2O.HI/c1-15(11-4-5-12-15)10-3-2-8-14-9-6-7-13(14)16;/h4-12H2,1H3;1H/q+1;/p-1
InChIKeyMYFDCXADFDTHQT-UHFFFAOYSA-M
XLogP-2.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 23179439
1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one
CID 21390529
1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide
CID 15065587
1-ethylpyrrolidin-2-one;hydrazine
CID 159147234
1-prop-2-ynylazocan-2-one
CID 61344680
1-[3-[(2S)-pyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one
CID 14756510
1-[4-[3-iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid
CID 24845639
ethane;1-ethylpyrrolidin-2-one;methanethiol
CID 91355228
trimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 3038567
1-(2-hydroxy-2-methylpropyl)piperidin-2-one
CID 83816285
1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one
CID 122242070
1-(3-pyridin-2-ylprop-2-ynyl)pyrrolidin-2-one
CID 122242026

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide?
The IUPAC name of 1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide (CID 45266323) is 1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide.
What is the SMILES notation for 1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide?
The canonical SMILES for 1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide is C[N+]1(CC#CCN2CCCC2=O)CCCC1.[I-].
What is the InChIKey of 1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide?
The InChIKey is MYFDCXADFDTHQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O.HI/c1-15(11-4-5-12-15)10-3-2-8-14-9-6-7-13(14)16;/h4-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide?
1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide has a molecular weight of 348.23 g/mol, XLogP of -2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide is sourced from PubChem (CID 45266323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).