(2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide

C7H16INO2 — CID 169440082

IUPAC(2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide
SMILESCCOC(=O)C[N+](C)(C)[13CH3].[I-]
InChIInChI=1S/C7H16NO2.HI/c1-5-10-7(9)6-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/i2+1;
InChIKeyXMLJBIOEAYURQY-CGOMOMTCSA-M
MW274.11 g/mol
LogP-2.74
Rot. Bonds3

About (2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide

(2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide (PubChem CID 169440082) has the molecular formula C7H16INO2 and a molecular weight of 274.11 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide
PubChem CID169440082
Molecular FormulaC7H16INO2
Molecular Weight274.11 g/mol
Exact Mass274.03
IUPAC Name(2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide
SMILESCCOC(=O)C[N+](C)(C)[13CH3].[I-]
InChIInChI=1S/C7H16NO2.HI/c1-5-10-7(9)6-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/i2+1;
InChIKeyXMLJBIOEAYURQY-CGOMOMTCSA-M
XLogP-2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 5-2.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-2-oxoethyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium
CID 143427975
CID 172816698
CID 172816698
[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
CID 13455329
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 2-aminoacetate
CID 45039361
alumane;ethyl propanoate
CID 174257559
ethyl propanoate;methane
CID 161360642
(6-ethoxy-6-oxohexyl)-trimethylazanium
CID 134828177
CID 162411712
CID 162411712
CID 88852626
CID 88852626

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide?
The IUPAC name of (2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide (CID 169440082) is (2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide is CCOC(=O)C[N+](C)(C)[13CH3].[I-].
What is the InChIKey of (2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide?
The InChIKey is XMLJBIOEAYURQY-CGOMOMTCSA-M. The full InChI is InChI=1S/C7H16NO2.HI/c1-5-10-7(9)6-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/i2+1;.
What are the key properties of (2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide?
(2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide has a molecular weight of 274.11 g/mol, XLogP of -2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide is sourced from PubChem (CID 169440082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).