U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C11H17NO.C7H5NO3S
Molecular Weight 362.443
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of METHYLEPHEDRINE SACCHARINATE, (±)-

SMILES

O=C1NS(=O)(=O)C2=C1C=CC=C2.C[C@@H]([C@H](O)C3=CC=CC=C3)N(C)C

InChI

InChIKey=OJKNEDBDODVMFW-ROLPUNSJSA-N
InChI=1S/C11H17NO.C7H5NO3S/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h4-9,11,13H,1-3H3;1-4H,(H,8,9)/t9-,11-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C7H5NO3S
Molecular Weight 183.185
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C11H17NO
Molecular Weight 179.2588
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
HOE706TKMV
Record Status Validated (UNII)
Record Version