trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium

C13H28N2O3+2 — CID 3029480

IUPACtrimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium
SMILESC[N+](C)(C)CCOC(=O)CC[N+]1(C)CCOCC1
InChIInChI=1S/C13H28N2O3/c1-14(2,3)7-12-18-13(16)5-6-15(4)8-10-17-11-9-15/h5-12H2,1-4H3/q+2
InChIKeyATVAOQMJSIVDPT-UHFFFAOYSA-N
MW260.38 g/mol
LogP0.10
Rot. Bonds6

About trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium

trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium (PubChem CID 3029480) has the molecular formula C13H28N2O3+2 and a molecular weight of 260.38 g/mol. Its IUPAC name is trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium
PubChem CID3029480
Molecular FormulaC13H28N2O3+2
Molecular Weight260.38 g/mol
Exact Mass260.21
IUPAC Nametrimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium
SMILESC[N+](C)(C)CCOC(=O)CC[N+]1(C)CCOCC1
InChIInChI=1S/C13H28N2O3/c1-14(2,3)7-12-18-13(16)5-6-15(4)8-10-17-11-9-15/h5-12H2,1-4H3/q+2
InChIKeyATVAOQMJSIVDPT-UHFFFAOYSA-N
XLogP0.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium (CID 3029480) is trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium is C[N+](C)(C)CCOC(=O)CC[N+]1(C)CCOCC1.
What is the InChIKey of trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium?
The InChIKey is ATVAOQMJSIVDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3/c1-14(2,3)7-12-18-13(16)5-6-15(4)8-10-17-11-9-15/h5-12H2,1-4H3/q+2.
What are the key properties of trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium?
trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium has a molecular weight of 260.38 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium is sourced from PubChem (CID 3029480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).