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18359-88-1 | Naphtho[1,2-d]thiazolium, 1-ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-1-propen-1-yl]-, iodide (1:1)
CAS No: 18359-88-1 Catalog No: AG0027QA MDL No:
Product Description
Catalog Number:
AG0027QA
Chemical Name:
Naphtho[1,2-d]thiazolium, 1-ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-1-propen-1-yl]-, iodide (1:1)
CAS Number:
18359-88-1
Molecular Formula:
C29H25IN2S2
Molecular Weight:
592.5567
IUPAC Name:
(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;iodide
InChI:
InChI=1S/C29H25N2S2.HI/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
InChI Key:
FMJJHXXHXVIAON-UHFFFAOYSA-M
SMILES:
CCn1c(=CC=Cc2sc3c([n+]2CC)c2ccccc2cc3)sc2c1c1ccccc1cc2.[I-]
EC Number:
242-229-0
Properties
Complexity:
690
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
592.05g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
592.557g/mol
Monoisotopic Mass:
592.05g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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