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67874-23-1 | 3-Ethyl-2-(3-(3-ethyl-2-thiazolidinylidene)-1-propenyl)-2-thiazolinium, p-toluenesulfonate
CAS No: 67874-23-1 Catalog No: AG0062PZ MDL No:
Product Description
Catalog Number:
AG0062PZ
Chemical Name:
3-Ethyl-2-(3-(3-ethyl-2-thiazolidinylidene)-1-propenyl)-2-thiazolinium, p-toluenesulfonate
CAS Number:
67874-23-1
Molecular Formula:
C20H28N2O3S3
Molecular Weight:
440.6429
IUPAC Name:
3-ethyl-2-[3-(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;4-methylbenzenesulfonate
InChI:
InChI=1S/C13H21N2S2.C7H8O3S/c1-3-14-8-10-16-12(14)6-5-7-13-15(4-2)9-11-17-13;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,3-4,8-11H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
KZCPSELHAUESSK-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CCN1CCSC1=CC=CC1=[N+](CC)CCS1
Properties
Complexity:
520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.126g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
440.635g/mol
Monoisotopic Mass:
440.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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