ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide

C13H23IN2O — CID 3086903

IUPACethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide
SMILESCC[N+](C)(C)CC#CCN1C(=O)CCC1C.[I-]
InChIInChI=1S/C13H23N2O.HI/c1-5-15(3,4)11-7-6-10-14-12(2)8-9-13(14)16;/h12H,5,8-11H2,1-4H3;1H/q+1;/p-1
InChIKeyRFUBXIOWFAWDGY-UHFFFAOYSA-M
MW350.24 g/mol
LogP-1.90
Rot. Bonds3

About ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide

ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide (PubChem CID 3086903) has the molecular formula C13H23IN2O and a molecular weight of 350.24 g/mol. Its IUPAC name is ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide.

Molecular Properties

Compound Nameethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide
PubChem CID3086903
Molecular FormulaC13H23IN2O
Molecular Weight350.24 g/mol
Exact Mass350.09
IUPAC Nameethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide
SMILESCC[N+](C)(C)CC#CCN1C(=O)CCC1C.[I-]
InChIInChI=1S/C13H23N2O.HI/c1-5-15(3,4)11-7-6-10-14-12(2)8-9-13(14)16;/h12H,5,8-11H2,1-4H3;1H/q+1;/p-1
InChIKeyRFUBXIOWFAWDGY-UHFFFAOYSA-M
XLogP-1.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 5-1.90
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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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide?
The IUPAC name of ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide (CID 3086903) is ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide.
What is the SMILES notation for ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide?
The canonical SMILES for ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide is CC[N+](C)(C)CC#CCN1C(=O)CCC1C.[I-].
What is the InChIKey of ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide?
The InChIKey is RFUBXIOWFAWDGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23N2O.HI/c1-5-15(3,4)11-7-6-10-14-12(2)8-9-13(14)16;/h12H,5,8-11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide?
ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide has a molecular weight of 350.24 g/mol, XLogP of -1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide is sourced from PubChem (CID 3086903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).