3-BENZYLOXYCARBONYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINIUM TOSYLATE, (S)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C17H17NO2.C7H8O3S
Molecular Weight	439.524
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3-BENZYLOXYCARBONYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINIUM TOSYLATE, (S)-

Structure Search

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.O=C(OCC2=CC=CC=C2)[C@@H]3CC4=C(CN3)C=CC=C4

InChI

InChIKey=PSMBIFNNFMRIMV-NTISSMGPSA-N

InChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1

HIDE SMILES / InChI

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

Molecular Formula	C17H17NO2
Molecular Weight	267.3224
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 18:13:26 GMT 2025` Edited by `admin` on `Mon Mar 31 18:13:26 GMT 2025`
Record UNII	7O3F0JS1ZO
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3-BENZYLOXYCARBONYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINIUM TOSYLATE, (S)-

Systematic Name

English

(S)-3-BENZYLOXYCARBONYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINIUM 4-METHYLBENZENESULFONATE

Preferred Name

English

3-ISOQUINOLINECARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-, PHENYLMETHYL ESTER, (3S)-, 4-METHYLBENZENESULFONATE (1:1)

Systematic Name

English

Code System Code Type Description

PUBCHEM

12766750

Created by admin on Mon Mar 31 18:13:26 GMT 2025 , Edited by admin on Mon Mar 31 18:13:26 GMT 2025

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EPA CompTox

DTXSID601334957

Created by admin on Mon Mar 31 18:13:26 GMT 2025 , Edited by admin on Mon Mar 31 18:13:26 GMT 2025

PRIMARY

FDA UNII

7O3F0JS1ZO

Created by admin on Mon Mar 31 18:13:26 GMT 2025 , Edited by admin on Mon Mar 31 18:13:26 GMT 2025

PRIMARY

CAS

77497-97-3

Created by admin on Mon Mar 31 18:13:26 GMT 2025 , Edited by admin on Mon Mar 31 18:13:26 GMT 2025

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Related Record Type Details


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3-BENZYLOXYCARBONYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE (S)-

PARENT -> SALT/SOLVATE