2-((4-(BUTYL(2-CYANOETHYL)AMINO)PHENYL)AZO)-6-METHOXY-3-METHYLBENZOTHIAZOLIUM ACETATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C22H26N5OS.C2H3O2
Molecular Weight	467.584
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 2-((4-(BUTYL(2-CYANOETHYL)AMINO)PHENYL)AZO)-6-METHOXY-3-METHYLBENZOTHIAZOLIUM ACETATE

Structure Search

SMILES

CC([O-])=O.CCCCN(CCC#N)C1=CC=C(C=C1)\N=N\C2=[N+](C)C3=CC=C(OC)C=C3S2

InChI

InChIKey=KWKWNGFYXFQAEC-UHFFFAOYSA-M

InChI=1S/C22H26N5OS.C2H4O2/c1-4-5-14-27(15-6-13-23)18-9-7-17(8-10-18)24-25-22-26(2)20-12-11-19(28-3)16-21(20)29-22;1-2(3)4/h7-12,16H,4-6,14-15H2,1-3H3;1H3,(H,3,4)/q+1;/p-1

HIDE SMILES / InChI

Molecular Formula	C22H26N5OS
Molecular Weight	408.54
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	C2H3O2
Molecular Weight	59.044
Charge	-1
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 Dec 16 12:38:36 GMT 2023` Edited by `admin` on `Sat Dec 16 12:38:36 GMT 2023`
Record UNII	J2P8VKD7O5
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2-((4-(BUTYL(2-CYANOETHYL)AMINO)PHENYL)AZO)-6-METHOXY-3-METHYLBENZOTHIAZOLIUM ACETATE

Systematic Name

English

BENZOTHIAZOLIUM, 2-((4-(BUTYL(2-CYANOETHYL)AMINO)PHENYL)AZO)-6-METHOXY-3-METHYL-, ACETATE

Systematic Name

English

Code System Code Type Description

CAS

85005-71-6