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83898-24-2 | 4,5-Dihydro-3-methyl-2-(3-(3-methylthiazolidin-2-ylidene)prop-1-enyl)thiazolium toluene-p-sulphonate
CAS No: 83898-24-2 Catalog No: AG004RFT MDL No:
Product Description
Catalog Number:
AG004RFT
Chemical Name:
4,5-Dihydro-3-methyl-2-(3-(3-methylthiazolidin-2-ylidene)prop-1-enyl)thiazolium toluene-p-sulphonate
CAS Number:
83898-24-2
Molecular Formula:
C18H24N2O3S3
Molecular Weight:
412.5898
IUPAC Name:
4-methylbenzenesulfonate;(2E)-3-methyl-2-[(E)-3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine
InChI:
InChI=1S/C11H17N2S2.C7H8O3S/c1-12-6-8-14-10(12)4-3-5-11-13(2)7-9-15-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,6-9H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
RHTMODJHKCKOBO-UHFFFAOYSA-M
SMILES:
CN1CCSC1=CC=CC1=[N+](C)CCS1.Cc1ccc(cc1)S(=O)(=O)[O-]
EC Number:
281-232-1
Properties
Complexity:
495
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
412.095g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
412.581g/mol
Monoisotopic Mass:
412.095g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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