(3aR,7aR)-4'-(1,2-Benzisothiazol-3-yl)octahydrospiro[2H-isoindole-2,1'-piperazinium] methanesulfonate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H26N3S.CH3O3S
Molecular Weight	423.593
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (3aR,7aR)-4'-(1,2-Benzisothiazol-3-yl)octahydrospiro[2H-isoindole-2,1'-piperazinium] methanesulfonate

Structure Search

SMILES

CS([O-])(=O)=O.C1[C@@H]2CCCC[C@H]2C[N+]13CCN(CC3)C4=NSC5=C4C=CC=C5

InChI

InChIKey=DCZWVXNDLGWVAS-MOGJOVFKSA-M

InChI=1S/C19H26N3S.CH4O3S/c1-2-6-16-14-22(13-15(16)5-1)11-9-21(10-12-22)19-17-7-3-4-8-18(17)23-20-19;1-5(2,3)4/h3-4,7-8,15-16H,1-2,5-6,9-14H2;1H3,(H,2,3,4)/q+1;/p-1/t15-,16-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	CH3O3S
Molecular Weight	95.098
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C19H26N3S
Molecular Weight	328.495
Charge	1
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 19:16:43 GMT 2025` Edited by `admin` on `Wed Apr 02 19:16:43 GMT 2025`
Record UNII	8C6XQ3A7DA
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

(3aR,7aR)-4'-(1,2-Benzisothiazol-3-yl)octahydrospiro[2H-isoindole-2,1'-piperazinium] methanesulfonate

Systematic Name

English

Spiro[2H-isoindole-2,1?-piperazinium], 4?-(1,2-benzisothiazol-3-yl)octahydro-, (3aR,7aR)-, methanesulfonate (1:1)

Preferred Name

English

Spiro[2H-isoindole-2,1?-piperazinium], 4?-(1,2-benzisothiazol-3-yl)octahydro-, (3aR-trans)-, monomethanesulfonate

Systematic Name

English

Spiro[2H-isoindole-2,1?-piperazinium], 4?-(1,2-benzisothiazol-3-yl)octahydro-, (3aR,7aR)-, monomethanesulfonate

Systematic Name

English

Code System Code Type Description

FDA UNII

8C6XQ3A7DA

Created by admin on Wed Apr 02 19:16:43 GMT 2025 , Edited by admin on Wed Apr 02 19:16:43 GMT 2025

PRIMARY

CAS

186204-37-5

Created by admin on Wed Apr 02 19:16:43 GMT 2025 , Edited by admin on Wed Apr 02 19:16:43 GMT 2025

PRIMARY

PUBCHEM

71578599

Created by admin on Wed Apr 02 19:16:43 GMT 2025 , Edited by admin on Wed Apr 02 19:16:43 GMT 2025

PRIMARY

Related Record Type Details


					MRN98Z3TAM

(3aR,7aR)-4?-(1,2-Benzisothiazol-3-yl)octahydrospiro[2H-isoindole-2,1?-piperazinium]

PARENT -> SALT/SOLVATE

Amount: