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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

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
  • Download
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
Created by admin on Sat Dec 16 12:38:37 GMT 2023 , Edited by admin on Sat Dec 16 12:38:37 GMT 2023
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PUBCHEM
25079292
Created by admin on Sat Dec 16 12:38:37 GMT 2023 , Edited by admin on Sat Dec 16 12:38:37 GMT 2023
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EPA CompTox
DTXSID30234058
Created by admin on Sat Dec 16 12:38:37 GMT 2023 , Edited by admin on Sat Dec 16 12:38:37 GMT 2023
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FDA UNII
J2P8VKD7O5
Created by admin on Sat Dec 16 12:38:37 GMT 2023 , Edited by admin on Sat Dec 16 12:38:37 GMT 2023
PRIMARY
ECHA (EC/EINECS)
285-003-7
Created by admin on Sat Dec 16 12:38:37 GMT 2023 , Edited by admin on Sat Dec 16 12:38:37 GMT 2023
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