trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide

C11H19IN2O — CID 3027782

IUPACtrimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide
SMILESC[N+](C)(C)CC#CCN1CCCC1=O.[I-]
InChIInChI=1S/C11H19N2O.HI/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14;/h6-10H2,1-3H3;1H/q+1;/p-1
InChIKeyVVLMSCJCXMBGDI-UHFFFAOYSA-M
MW322.19 g/mol
LogP-2.68
Rot. Bonds2

About trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide

trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide (PubChem CID 3027782) has the molecular formula C11H19IN2O and a molecular weight of 322.19 g/mol. Its IUPAC name is trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide
PubChem CID3027782
Molecular FormulaC11H19IN2O
Molecular Weight322.19 g/mol
Exact Mass322.05
IUPAC Nametrimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide
SMILESC[N+](C)(C)CC#CCN1CCCC1=O.[I-]
InChIInChI=1S/C11H19N2O.HI/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14;/h6-10H2,1-3H3;1H/q+1;/p-1
InChIKeyVVLMSCJCXMBGDI-UHFFFAOYSA-M
XLogP-2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 5-2.68
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 trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide?
The IUPAC name of trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide (CID 3027782) is trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide.
What is the SMILES notation for trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide?
The canonical SMILES for trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide is C[N+](C)(C)CC#CCN1CCCC1=O.[I-].
What is the InChIKey of trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide?
The InChIKey is VVLMSCJCXMBGDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2O.HI/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14;/h6-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide?
trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide has a molecular weight of 322.19 g/mol, XLogP of -2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide is sourced from PubChem (CID 3027782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).