diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate

C13H21NO4S — CID 86298238

IUPACdiethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate
SMILESCC[NH+](CC)C/C=C/c1ccccc1.O=S(=O)([O-])O
InChIInChI=1S/C13H19N.H2O4S/c1-3-14(4-2)12-8-11-13-9-6-5-7-10-13;1-5(2,3)4/h5-11H,3-4,12H2,1-2H3;(H2,1,2,3,4)/b11-8+;
InChIKeyQQBPIWNIIARPCK-YGCVIUNWSA-N
MW287.38 g/mol
LogP0.63
Rot. Bonds5

About diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate

diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate (PubChem CID 86298238) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate.

Molecular Properties

Compound Namediethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate
PubChem CID86298238
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Namediethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate
SMILESCC[NH+](CC)C/C=C/c1ccccc1.O=S(=O)([O-])O
InChIInChI=1S/C13H19N.H2O4S/c1-3-14(4-2)12-8-11-13-9-6-5-7-10-13;1-5(2,3)4/h5-11H,3-4,12H2,1-2H3;(H2,1,2,3,4)/b11-8+;
InChIKeyQQBPIWNIIARPCK-YGCVIUNWSA-N
XLogP0.63
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium
CID 7320153
stilbene;sulfuric acid
CID 67612140
(E)-3-phenylprop-2-ene-1-sulfonyl fluoride
CID 87208395
dimethyl-[(E)-3-phenylprop-2-enyl]azanium chloride
CID 44725261
dimethyl(3-phenylprop-2-enyl)azanium chloride
CID 75065176
benzene;but-1-enylbenzene
CID 157481332
3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium
CID 7323709
2-[(E)-3-phenylprop-2-enyl]sulfonylethanol
CID 11492314
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium
CID 10542631
ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
CID 12522446
3-ethyl-6-phenylhex-5-en-2-one
CID 76864530

Frequently Asked Questions

What is the IUPAC name of diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate?
The IUPAC name of diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate (CID 86298238) is diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate.
What is the SMILES notation for diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate?
The canonical SMILES for diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate is CC[NH+](CC)C/C=C/c1ccccc1.O=S(=O)([O-])O.
What is the InChIKey of diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate?
The InChIKey is QQBPIWNIIARPCK-YGCVIUNWSA-N. The full InChI is InChI=1S/C13H19N.H2O4S/c1-3-14(4-2)12-8-11-13-9-6-5-7-10-13;1-5(2,3)4/h5-11H,3-4,12H2,1-2H3;(H2,1,2,3,4)/b11-8+;.
What are the key properties of diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate?
diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate has a molecular weight of 287.38 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(E)-3-phenylprop-2-enyl]azanium;hydrogen sulfate is sourced from PubChem (CID 86298238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).