CJ-15161 BENZOATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H31N3O2.C7H6O2
Molecular Weight	503.6336
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

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

InChI

InChIKey=DOBQIZRPIVIJNR-UMIAIAFLSA-N

InChI=1S/C23H31N3O2.C7H6O2/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)/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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Jun 26 14:07:06 UTC 2021` Edited by `admin` on `Sat Jun 26 14:07:06 UTC 2021`
Record UNII	P666NAT96C
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CJ-15161 BENZOATE

Common Name

English

BENZAMIDE, 4-(((1S)-2-((3S)-3-HYDROXY-1-PYRROLIDINYL)-1-PHENYLETHYL)METHYLAMINO)-N-PROPYL-, BENZOATE (1:1)

Systematic Name

English

Code System Code Type Description

FDA UNII

P666NAT96C

Created by admin on Sat Jun 26 14:07:07 UTC 2021 , Edited by admin on Sat Jun 26 14:07:07 UTC 2021

PRIMARY

PUBCHEM

9827435

Created by admin on Sat Jun 26 14:07:07 UTC 2021 , Edited by admin on Sat Jun 26 14:07:07 UTC 2021

PRIMARY

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BENZOIC ACID

PARENT -> SALT/SOLVATE

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					1H222AV8TU

CJ-15161

ACTIVE MOIETY