diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate

C11H19NO5S — CID 86298032

IUPACdiethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate
SMILESCC[NH+](CC)Cc1ccc(O)cc1.O=S(=O)([O-])O
InChIInChI=1S/C11H17NO.H2O4S/c1-3-12(4-2)9-10-5-7-11(13)8-6-10;1-5(2,3)4/h5-8,13H,3-4,9H2,1-2H3;(H2,1,2,3,4)
InChIKeyGIPQZKSVGULJKW-UHFFFAOYSA-N
MW277.34 g/mol
LogP-0.18
Rot. Bonds4

About diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate

diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate (PubChem CID 86298032) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate.

Molecular Properties

Compound Namediethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate
PubChem CID86298032
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Namediethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate
SMILESCC[NH+](CC)Cc1ccc(O)cc1.O=S(=O)([O-])O
InChIInChI=1S/C11H17NO.H2O4S/c1-3-12(4-2)9-10-5-7-11(13)8-6-10;1-5(2,3)4/h5-8,13H,3-4,9H2,1-2H3;(H2,1,2,3,4)
InChIKeyGIPQZKSVGULJKW-UHFFFAOYSA-N
XLogP-0.18
TPSA102.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate?
The IUPAC name of diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate (CID 86298032) is diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate.
What is the SMILES notation for diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate?
The canonical SMILES for diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate is CC[NH+](CC)Cc1ccc(O)cc1.O=S(=O)([O-])O.
What is the InChIKey of diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate?
The InChIKey is GIPQZKSVGULJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.H2O4S/c1-3-12(4-2)9-10-5-7-11(13)8-6-10;1-5(2,3)4/h5-8,13H,3-4,9H2,1-2H3;(H2,1,2,3,4).
What are the key properties of diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate?
diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate has a molecular weight of 277.34 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(4-hydroxyphenyl)methyl]azanium;hydrogen sulfate is sourced from PubChem (CID 86298032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).