2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium

C11H23N2O2+ — CID 7335971

IUPAC2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium
SMILESCCOC(=O)C/C(C)=N/CC[N+](C)(C)C
InChIInChI=1S/C11H23N2O2/c1-6-15-11(14)9-10(2)12-7-8-13(3,4)5/h6-9H2,1-5H3/q+1/b12-10+
InChIKeyCASBQHLKJLJVHN-ZRDIBKRKSA-N
MW215.32 g/mol
LogP1.11
Rot. Bonds6

About 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium

2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium (PubChem CID 7335971) has the molecular formula C11H23N2O2+ and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium
PubChem CID7335971
Molecular FormulaC11H23N2O2+
Molecular Weight215.32 g/mol
Exact Mass215.18
IUPAC Name2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium
SMILESCCOC(=O)C/C(C)=N/CC[N+](C)(C)C
InChIInChI=1S/C11H23N2O2/c1-6-15-11(14)9-10(2)12-7-8-13(3,4)5/h6-9H2,1-5H3/q+1/b12-10+
InChIKeyCASBQHLKJLJVHN-ZRDIBKRKSA-N
XLogP1.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethylimino]butanoate
CID 329421
Ethyl 3-propan-2-yliminobutanoate
CID 90808573
Ethyl 3-[3-(dimethylamino)propylimino]butanoate
CID 7058666
Ethyl 3-butyliminobutanoate
CID 19796780
Propyl 3-butyliminobutanoate
CID 19796782
Butyl 3-butyliminobutanoate
CID 19796792
Ethyl 3-[4-[(4-ethoxy-4-oxobutan-2-ylidene)amino]butylimino]butanoate
CID 25745193
Methyl 3-[2-[(4-methoxy-4-oxobutan-2-ylidene)amino]ethylimino]butanoate
CID 40490842
Ethyl 3-ethyliminobutanoate
CID 53856161
Ethyl 3-(2-morpholin-4-ylethylimino)butanoate
CID 53917045
Butyl 3-methyliminobutanoate
CID 53928169
Propyl 3-ethyliminobutanoate
CID 54218026

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium?
The IUPAC name of 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium (CID 7335971) is 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium is CCOC(=O)C/C(C)=N/CC[N+](C)(C)C.
What is the InChIKey of 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium?
The InChIKey is CASBQHLKJLJVHN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H23N2O2/c1-6-15-11(14)9-10(2)12-7-8-13(3,4)5/h6-9H2,1-5H3/q+1/b12-10+.
What are the key properties of 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium?
2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium has a molecular weight of 215.32 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethyl-trimethylazanium is sourced from PubChem (CID 7335971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).