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

Details

Stereochemistry ACHIRAL
Molecular Formula C11H13N.C7H8O3S
Molecular Weight 331.429
Optical Activity NONE
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1,5-METHANO-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPINE TOSYLATE

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.C2[C@H]3CNC[C@@H]2C4=CC=CC=C34

InChI

InChIKey=UJODSSUMBIFQRE-UFIFRZAQSA-N
InChI=1S/C11H13N.C7H8O3S/c1-2-4-11-9-5-8(6-12-7-9)10(11)3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,8-9,12H,5-7H2;2-5H,1H3,(H,8,9,10)/t8-,9+;

HIDE SMILES / InChI

Molecular Formula C11H13N
Molecular Weight 159.2276
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C7H8O3S
Molecular Weight 172.202
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:17:02 GMT 2023
Edited
by admin
on Sat Dec 16 18:17:02 GMT 2023
Record UNII
B5R3FK9CVP
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1,5-METHANO-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPINE TOSYLATE
Systematic Name English
1,5-METHANO-1H-3-BENZAZEPINE, 2,3,4,5-TETRAHYDRO-, 4-METHYLBENZENESULFONATE (1:1)
Common Name English
1,5-METHANO-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPINE P-TOLUENESULFONIC ACID SALT
Systematic Name English
Code System Code Type Description
PUBCHEM
11232815
Created by admin on Sat Dec 16 18:17:02 GMT 2023 , Edited by admin on Sat Dec 16 18:17:02 GMT 2023
PRIMARY
CAS
357425-93-5
Created by admin on Sat Dec 16 18:17:02 GMT 2023 , Edited by admin on Sat Dec 16 18:17:02 GMT 2023
PRIMARY
FDA UNII
B5R3FK9CVP
Created by admin on Sat Dec 16 18:17:02 GMT 2023 , Edited by admin on Sat Dec 16 18:17:02 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY