3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium

C12H25N2O2+ — CID 7061842

IUPAC3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium
SMILESCCOC(=O)C/C(C)=N/CCC[N+](C)(C)C
InChIInChI=1S/C12H25N2O2/c1-6-16-12(15)10-11(2)13-8-7-9-14(3,4)5/h6-10H2,1-5H3/q+1/b13-11+
InChIKeySKIRMPSOFZRBTE-ACCUITESSA-N
MW229.34 g/mol
LogP1.50
Rot. Bonds7

About 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium

3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium (PubChem CID 7061842) has the molecular formula C12H25N2O2+ and a molecular weight of 229.34 g/mol. Its IUPAC name is 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium
PubChem CID7061842
Molecular FormulaC12H25N2O2+
Molecular Weight229.34 g/mol
Exact Mass229.19
IUPAC Name3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium
SMILESCCOC(=O)C/C(C)=N/CCC[N+](C)(C)C
InChIInChI=1S/C12H25N2O2/c1-6-16-12(15)10-11(2)13-8-7-9-14(3,4)5/h6-10H2,1-5H3/q+1/b13-11+
InChIKeySKIRMPSOFZRBTE-ACCUITESSA-N
XLogP1.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
Ethyl 3-ethyliminobutanoate
CID 53856161
Butyl 3-methyliminobutanoate
CID 53928169
Ethyl 4-(dimethylamino)-3-iminobutanoate
CID 54156700
Propyl 3-ethyliminobutanoate
CID 54218026
Ethyl 3-(2-methylpropylimino)butanoate
CID 54534452

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium?
The IUPAC name of 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium (CID 7061842) is 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium?
The canonical SMILES for 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium is CCOC(=O)C/C(C)=N/CCC[N+](C)(C)C.
What is the InChIKey of 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium?
The InChIKey is SKIRMPSOFZRBTE-ACCUITESSA-N. The full InChI is InChI=1S/C12H25N2O2/c1-6-16-12(15)10-11(2)13-8-7-9-14(3,4)5/h6-10H2,1-5H3/q+1/b13-11+.
What are the key properties of 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium?
3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium has a molecular weight of 229.34 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium is sourced from PubChem (CID 7061842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).