1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-(dimethylamino)ethyl]phenol;sulfuric acid

2.1.2 InChI

InChI=1S/2C10H15NO.H2O4S/c2*1-11(2)8-7-9-3-5-10(12)6-4-9;1-5(2,3)4/h2*3-6,12H,7-8H2,1-2H3;(H2,1,2,3,4)

2.1.3 InChI Key

PKCUSEDYJXJFJO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCC1=CC=C(C=C1)O.CN(C)CCC1=CC=C(C=C1)O.OS(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Hordenine Sulfate

2. 622-64-0

3. 4-(2-(dimethylamino)ethyl)phenol Hemisulfate

4. 4-[2-(dimethylamino)ethyl]phenol;sulfuric Acid

5. 3595-05-9

6. 4-(2-dimethylaminoethyl)phenol Sulfate

7. Akos015900332

8. Ccg-208443

9. 4-(2-(dimethylamino)ethyl)phenol Sulphate (2:1)

10. 4-(2-(dimethylamino)ethyl)phenol Sulphate(2:1)

11. 622h640

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₂N₂O₆S
Molecular Weight	428.5 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	428.19810792 g/mol
Monoisotopic Mass	428.19810792 g/mol
Topological Polar Surface Area	130 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	198
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Hordenine Sulfate