trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium

C9H19N2O+ — CID 70332816

IUPACtrimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium
SMILESCC1CCC(=O)N1C[N+](C)(C)C
InChIInChI=1S/C9H19N2O/c1-8-5-6-9(12)10(8)7-11(2,3)4/h8H,5-7H2,1-4H3/q+1
InChIKeyABYWGLGNFKRWPY-UHFFFAOYSA-N
MW171.26 g/mol
LogP0.66
Rot. Bonds2

About trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium

trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium (PubChem CID 70332816) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium
PubChem CID70332816
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Nametrimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium
SMILESCC1CCC(=O)N1C[N+](C)(C)C
InChIInChI=1S/C9H19N2O/c1-8-5-6-9(12)10(8)7-11(2,3)4/h8H,5-7H2,1-4H3/q+1
InChIKeyABYWGLGNFKRWPY-UHFFFAOYSA-N
XLogP0.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium?
The IUPAC name of trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium (CID 70332816) is trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium.
What is the SMILES notation for trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium?
The canonical SMILES for trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium is CC1CCC(=O)N1C[N+](C)(C)C.
What is the InChIKey of trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium?
The InChIKey is ABYWGLGNFKRWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O/c1-8-5-6-9(12)10(8)7-11(2,3)4/h8H,5-7H2,1-4H3/q+1.
What are the key properties of trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium?
trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium has a molecular weight of 171.26 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]azanium is sourced from PubChem (CID 70332816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).