trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium

C13H27N2O+ — CID 25202

IUPACtrimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium
SMILESC[N+](C)(C)CCCCCCN1CCCC1=O
InChIInChI=1S/C13H27N2O/c1-15(2,3)12-7-5-4-6-10-14-11-8-9-13(14)16/h4-12H2,1-3H3/q+1
InChIKeyFLJPJZBLHFPHTH-UHFFFAOYSA-N
MW227.37 g/mol
LogP1.88
Rot. Bonds7

About trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium

trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium (PubChem CID 25202) has the molecular formula C13H27N2O+ and a molecular weight of 227.37 g/mol. Its IUPAC name is trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium.

Molecular Properties

Compound Nametrimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium
PubChem CID25202
Molecular FormulaC13H27N2O+
Molecular Weight227.37 g/mol
Exact Mass227.21
IUPAC Nametrimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium
SMILESC[N+](C)(C)CCCCCCN1CCCC1=O
InChIInChI=1S/C13H27N2O/c1-15(2,3)12-7-5-4-6-10-14-11-8-9-13(14)16/h4-12H2,1-3H3/q+1
InChIKeyFLJPJZBLHFPHTH-UHFFFAOYSA-N
XLogP1.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium?
The IUPAC name of trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium (CID 25202) is trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium.
What is the SMILES notation for trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium?
The canonical SMILES for trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium is C[N+](C)(C)CCCCCCN1CCCC1=O.
What is the InChIKey of trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium?
The InChIKey is FLJPJZBLHFPHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2O/c1-15(2,3)12-7-5-4-6-10-14-11-8-9-13(14)16/h4-12H2,1-3H3/q+1.
What are the key properties of trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium?
trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium has a molecular weight of 227.37 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium is sourced from PubChem (CID 25202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).