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2D Structure
Also known as: Diphenhydramine methylsulfate, 71720-61-1, 7w6w25c62w, Unii-7w6w25c62w, Dtxsid40992334, Einecs 275-910-6
Molecular Formula
C18H25NO5S
Molecular Weight
367.5  g/mol
InChI Key
IAEUDFPHDMPZNA-UHFFFAOYSA-N
FDA UNII
7W6W25C62W

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 Weight 367.5 g/mol
Molecular Formula C18H25NO5S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass367.14534407 g/mol
Monoisotopic Mass367.14534407 g/mol
Topological Polar Surface Area84.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity315
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2