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22268-65-1 | Benzothiazolium, 3-ethyl-2-[5-(3-ethyl-2(3H)-benzothiazolylidene)-1,3-pentadien-1-yl]-, perchlorate (1:1)
CAS No: 22268-65-1 Catalog No: AG007OYW MDL No:
Product Description
Catalog Number:
AG007OYW
Chemical Name:
Benzothiazolium, 3-ethyl-2-[5-(3-ethyl-2(3H)-benzothiazolylidene)-1,3-pentadien-1-yl]-, perchlorate (1:1)
CAS Number:
22268-65-1
Molecular Formula:
C23H23ClN2O4S2
Molecular Weight:
491.0227
IUPAC Name:
3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole;perchlorate
InChI:
InChI=1S/C23H23N2S2.ClHO4/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;2-1(3,4)5/h5-17H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
HSVLFBSXAKAPBG-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CC[n+]1c(C=CC=CC=c2sc3c(n2CC)cccc3)sc2c1cccc2
Properties
Complexity:
633
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
490.079g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
491.017g/mol
Monoisotopic Mass:
490.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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