diethyl-(methoxymethyl)-methylazanium;propanoate

C10H23NO3 — CID 140577543

IUPACdiethyl-(methoxymethyl)-methylazanium;propanoate
SMILESCCC(=O)[O-].CC[N+](C)(CC)COC
InChIInChI=1S/C7H18NO.C3H6O2/c1-5-8(3,6-2)7-9-4;1-2-3(4)5/h5-7H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyPZHZYBYWOTZEKR-UHFFFAOYSA-M
MW205.30 g/mol
LogP0.22
Rot. Bonds5

About diethyl-(methoxymethyl)-methylazanium;propanoate

diethyl-(methoxymethyl)-methylazanium;propanoate (PubChem CID 140577543) has the molecular formula C10H23NO3 and a molecular weight of 205.30 g/mol. Its IUPAC name is diethyl-(methoxymethyl)-methylazanium;propanoate.

Molecular Properties

Compound Namediethyl-(methoxymethyl)-methylazanium;propanoate
PubChem CID140577543
Molecular FormulaC10H23NO3
Molecular Weight205.30 g/mol
Exact Mass205.17
IUPAC Namediethyl-(methoxymethyl)-methylazanium;propanoate
SMILESCCC(=O)[O-].CC[N+](C)(CC)COC
InChIInChI=1S/C7H18NO.C3H6O2/c1-5-8(3,6-2)7-9-4;1-2-3(4)5/h5-7H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyPZHZYBYWOTZEKR-UHFFFAOYSA-M
XLogP0.22
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-(methoxymethyl)-methylazanium;propanoate?
The IUPAC name of diethyl-(methoxymethyl)-methylazanium;propanoate (CID 140577543) is diethyl-(methoxymethyl)-methylazanium;propanoate.
What is the SMILES notation for diethyl-(methoxymethyl)-methylazanium;propanoate?
The canonical SMILES for diethyl-(methoxymethyl)-methylazanium;propanoate is CCC(=O)[O-].CC[N+](C)(CC)COC.
What is the InChIKey of diethyl-(methoxymethyl)-methylazanium;propanoate?
The InChIKey is PZHZYBYWOTZEKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18NO.C3H6O2/c1-5-8(3,6-2)7-9-4;1-2-3(4)5/h5-7H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of diethyl-(methoxymethyl)-methylazanium;propanoate?
diethyl-(methoxymethyl)-methylazanium;propanoate has a molecular weight of 205.30 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(methoxymethyl)-methylazanium;propanoate is sourced from PubChem (CID 140577543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).