[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide

C11H23IN2O3 — CID 131665717

IUPAC[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide
SMILESCCOC(=O)/C(CC[N+](C)(CC)CC)=N\[O-].I
InChIInChI=1S/C11H22N2O3.HI/c1-5-13(4,6-2)9-8-10(12-15)11(14)16-7-3;/h5-9H2,1-4H3;1H
InChIKeyIBGWXEYECFQSMB-UHFFFAOYSA-N
MW358.22 g/mol
LogP1.98
Rot. Bonds7

About [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide

[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide (PubChem CID 131665717) has the molecular formula C11H23IN2O3 and a molecular weight of 358.22 g/mol. Its IUPAC name is [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide.

Molecular Properties

Compound Name[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide
PubChem CID131665717
Molecular FormulaC11H23IN2O3
Molecular Weight358.22 g/mol
Exact Mass358.08
IUPAC Name[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide
SMILESCCOC(=O)/C(CC[N+](C)(CC)CC)=N\[O-].I
InChIInChI=1S/C11H22N2O3.HI/c1-5-13(4,6-2)9-8-10(12-15)11(14)16-7-3;/h5-9H2,1-4H3;1H
InChIKeyIBGWXEYECFQSMB-UHFFFAOYSA-N
XLogP1.98
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4-ethoxy-N,N-diethyl-3-(hydroxyimino)-N-methyl-4-oxobutan-1-aminium iodide
CID 44654595
Ethyl 4-(dimethylamino)-3-iminobutanoate
CID 54156700
Ethyl 5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 167245829
(3E)-4-ethoxy-N,N-diethyl-3-(hydroxyimino)-N-methyl-4-oxobutan-1-aminium
CID 6413313
(4-Ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium
CID 6806597
[(3Z)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium
CID 7380937
[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium
CID 131665718
methyl (3E)-3-hydroxyimino-4-[[(3E)-3-hydroxyiminobutyl]-[(2E)-2-hydroxyimino-4-methoxy-4-oxobutyl]amino]butanoate
CID 177614946

Frequently Asked Questions

What is the IUPAC name of [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide?
The IUPAC name of [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide (CID 131665717) is [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide.
What is the SMILES notation for [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide?
The canonical SMILES for [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide is CCOC(=O)/C(CC[N+](C)(CC)CC)=N\[O-].I.
What is the InChIKey of [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide?
The InChIKey is IBGWXEYECFQSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3.HI/c1-5-13(4,6-2)9-8-10(12-15)11(14)16-7-3;/h5-9H2,1-4H3;1H.
What are the key properties of [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide?
[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide has a molecular weight of 358.22 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide is sourced from PubChem (CID 131665717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).