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

C12H21IN2O — CID 3088972

IUPACtrimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide
SMILESCC1CCC(=O)N1CC#CC[N+](C)(C)C.[I-]
InChIInChI=1S/C12H21N2O.HI/c1-11-7-8-12(15)13(11)9-5-6-10-14(2,3)4;/h11H,7-10H2,1-4H3;1H/q+1;/p-1
InChIKeyQQXGIHDPMVPWDQ-UHFFFAOYSA-M
MW336.22 g/mol
LogP-2.29
Rot. Bonds2

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

trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide (PubChem CID 3088972) has the molecular formula C12H21IN2O and a molecular weight of 336.22 g/mol. Its IUPAC name is trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide
PubChem CID3088972
Molecular FormulaC12H21IN2O
Molecular Weight336.22 g/mol
Exact Mass336.07
IUPAC Nametrimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide
SMILESCC1CCC(=O)N1CC#CC[N+](C)(C)C.[I-]
InChIInChI=1S/C12H21N2O.HI/c1-11-7-8-12(15)13(11)9-5-6-10-14(2,3)4;/h11H,7-10H2,1-4H3;1H/q+1;/p-1
InChIKeyQQXGIHDPMVPWDQ-UHFFFAOYSA-M
XLogP-2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 5-2.29
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-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide?
The IUPAC name of trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide (CID 3088972) is trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide.
What is the SMILES notation for trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide?
The canonical SMILES for trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide is CC1CCC(=O)N1CC#CC[N+](C)(C)C.[I-].
What is the InChIKey of trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide?
The InChIKey is QQXGIHDPMVPWDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N2O.HI/c1-11-7-8-12(15)13(11)9-5-6-10-14(2,3)4;/h11H,7-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide?
trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide has a molecular weight of 336.22 g/mol, XLogP of -2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium iodide is sourced from PubChem (CID 3088972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).