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18248-94-7 | Quinolinium, 1-ethyl-2-[3-(3-ethyl-2(3H)-benzothiazolylidene)-1-propen-1-yl]-, iodide (1:1)
CAS No: 18248-94-7 Catalog No: AG0023X3 MDL No:
Product Description
Catalog Number:
AG0023X3
Chemical Name:
Quinolinium, 1-ethyl-2-[3-(3-ethyl-2(3H)-benzothiazolylidene)-1-propen-1-yl]-, iodide (1:1)
CAS Number:
18248-94-7
Molecular Formula:
C23H23IN2S
Molecular Weight:
486.4116
IUPAC Name:
3-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C23H23N2S.HI/c1-3-24-19(17-16-18-10-5-6-12-20(18)24)11-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChI Key:
BVQXBEQHQTXMEV-UHFFFAOYSA-M
SMILES:
CCn1c(=CC=Cc2ccc3c([n+]2CC)cccc3)sc2c1cccc2.[I-]
EC Number:
242-125-5
Properties
Complexity:
528
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
486.063g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
486.415g/mol
Monoisotopic Mass:
486.063g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
32.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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