Benzothiazolium, 2-(2-((3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-5-methoxy-3-(3-sulfopropyl)-, inner salt

Details

Stereochemistry	ACHIRAL
Molecular Formula	C26H30N2O5S3
Molecular Weight	546.722
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure of Benzothiazolium, 2-(2-((3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-5-methoxy-3-(3-sulfopropyl)-, inner salt

Structure Search

SMILES

CCN1C(SC2=C1C=C(OC)C=C2)=CC(CC)=CC3=[N+](CCCS([O-])(=O)=O)C4=C(S3)C=CC(OC)=C4

InChI

InChIKey=BPVXRCNZOAFWOB-UHFFFAOYSA-N

InChI=1S/C26H30N2O5S3/c1-5-18(14-25-27(6-2)21-16-19(32-3)8-10-23(21)34-25)15-26-28(12-7-13-36(29,30)31)22-17-20(33-4)9-11-24(22)35-26/h8-11,14-17H,5-7,12-13H2,1-4H3

HIDE SMILES / InChI

Molecular Formula	C26H30N2O5S3
Molecular Weight	546.722
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	2
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 19:24:26 GMT 2025` Edited by `admin` on `Tue Apr 01 19:24:26 GMT 2025`
Record UNII	W46DSF2QYG
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Benzothiazolium, 2-(2-((3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-5-methoxy-3-(3-sulfopropyl)-, inner salt

Common Name

English

Benzothiazolium, 2-[2-[(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-5-methoxy-3-(3-sulfopropyl)-, inner salt

Preferred Name

English

Code System Code Type Description

EPA CompTox

DTXSID0065800