Diphenhydramine Methylsulfate

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-benzhydryloxy-N,N-dimethylethanamine;methyl hydrogen sulfate

2.1.2 InChI

InChI=1S/C17H21NO.CH4O4S/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-5-6(2,3)4/h3-12,17H,13-14H2,1-2H3;1H3,(H,2,3,4)

2.1.3 InChI Key

IAEUDFPHDMPZNA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.COS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

7W6W25C62W

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Diphenhydramine Methylsulfate

2. 71720-61-1

3. 7w6w25c62w

4. Unii-7w6w25c62w

5. Dtxsid40992334

6. Einecs 275-910-6

7. Diphenhydramine Metilsulfate [who-dd]

8. Q27268940

9. (2-(diphenylmethoxy)ethyl)dimethylammonium Methyl Sulphate

10. Methyl Hydrogen Sulfate--2-(diphenylmethoxy)-n,n-dimethylethan-1-amine (1/1)

11. Sulfuric Acid, Monomethyl Ester, Compd. With 2-(diphenylmethoxy)-n,n-dimethylethanamine (1:1)

2.4 Create Date

2009-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₅NO₅S
Molecular Weight	367.5 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	367.14534407 g/mol
Monoisotopic Mass	367.14534407 g/mol
Topological Polar Surface Area	84.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	315
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	2

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