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

C13H27IN2O — CID 25201

IUPACtrimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium iodide
SMILESC[N+](C)(C)CCCCCCN1CCCC1=O.[I-]
InChIInChI=1S/C13H27N2O.HI/c1-15(2,3)12-7-5-4-6-10-14-11-8-9-13(14)16;/h4-12H2,1-3H3;1H/q+1;/p-1
InChIKeyWVAXGZTWXHTKKH-UHFFFAOYSA-M
MW354.28 g/mol
LogP-1.12
Rot. Bonds7

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

trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium iodide (PubChem CID 25201) has the molecular formula C13H27IN2O and a molecular weight of 354.28 g/mol. Its IUPAC name is trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium iodide
PubChem CID25201
Molecular FormulaC13H27IN2O
Molecular Weight354.28 g/mol
Exact Mass354.12
IUPAC Nametrimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium iodide
SMILESC[N+](C)(C)CCCCCCN1CCCC1=O.[I-]
InChIInChI=1S/C13H27N2O.HI/c1-15(2,3)12-7-5-4-6-10-14-11-8-9-13(14)16;/h4-12H2,1-3H3;1H/q+1;/p-1
InChIKeyWVAXGZTWXHTKKH-UHFFFAOYSA-M
XLogP-1.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 iodide?
The IUPAC name of trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium iodide (CID 25201) is trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium iodide.
What is the SMILES notation for trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium iodide?
The canonical SMILES for trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium iodide is C[N+](C)(C)CCCCCCN1CCCC1=O.[I-].
What is the InChIKey of trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium iodide?
The InChIKey is WVAXGZTWXHTKKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H27N2O.HI/c1-15(2,3)12-7-5-4-6-10-14-11-8-9-13(14)16;/h4-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium iodide?
trimethyl-[6-(2-oxopyrrolidin-1-yl)hexyl]azanium iodide has a molecular weight of 354.28 g/mol, XLogP of -1.12, 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 iodide is sourced from PubChem (CID 25201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).