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Details

Stereochemistry ABSOLUTE
Molecular Formula C23H31N3O2.C7H6O2.H2O
Molecular Weight 521.6489
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CJ-15161 BENZOATE MONOHYDRATE

SMILES

CCCNC(=O)c1ccc(cc1)N(C)[C@]([H])(CN2CC[C@@]([H])(C2)O)c3ccccc3.c1ccc(cc1)C(=O)O.O

InChI

InChIKey=ULOWTTTYRLYRPW-VSIGASKDSA-N
InChI=1S/C23H31N3O2.C7H6O2.H2O/c1-3-14-24-23(28)19-9-11-20(12-10-19)25(2)22(18-7-5-4-6-8-18)17-26-15-13-21(27)16-26;8-7(9)6-4-2-1-3-5-6;/h4-12,21-22,27H,3,13-17H2,1-2H3,(H,24,28);1-5H,(H,8,9);1H2/t21-,22+;;/m0../s1

HIDE SMILES / InChI

Molecular Formula C7H6O2
Molecular Weight 122.1216
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C23H31N3O2
Molecular Weight 381.512
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula H2O
Molecular Weight 18.0153
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 Jun 26 02:22:28 UTC 2021
Edited
by admin
on Sat Jun 26 02:22:28 UTC 2021
Record UNII
U8Q66FHB1C
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CJ-15161 BENZOATE MONOHYDRATE
Common Name English
BENZAMIDE, 4-(((1S)-2-((3S)-3-HYDROXY-1-PYRROLIDINYL)-1-PHENYLETHYL)METHYLAMINO)-N-PROPYL-, BENZOATE, HYDRATE (1:1:1)
Systematic Name English
Code System Code Type Description
CAS
646041-98-7
Created by admin on Sat Jun 26 02:22:28 UTC 2021 , Edited by admin on Sat Jun 26 02:22:28 UTC 2021
PRIMARY
PUBCHEM
72941841
Created by admin on Sat Jun 26 02:22:28 UTC 2021 , Edited by admin on Sat Jun 26 02:22:28 UTC 2021
PRIMARY
FDA UNII
U8Q66FHB1C
Created by admin on Sat Jun 26 02:22:28 UTC 2021 , Edited by admin on Sat Jun 26 02:22:28 UTC 2021
PRIMARY
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