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68006-79-1 | 2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)PROP-1-ENYL]-3-METHYLBENZOXAZOLIUM IODIDE
CAS No: 68006-79-1 Catalog No: AG00616C MDL No:
Product Description
Catalog Number:
AG00616C
Chemical Name:
2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)PROP-1-ENYL]-3-METHYLBENZOXAZOLIUM IODIDE
CAS Number:
68006-79-1
Molecular Formula:
C20H19IN2OS
Molecular Weight:
462.3471
IUPAC Name:
2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-benzoxazole;iodide
InChI:
InChI=1S/C20H19N2OS.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-8-13-19-21(2)15-9-4-6-11-17(15)23-19;/h4-14H,3H2,1-2H3;1H/q+1;/p-1
InChI Key:
GIEGPGQLTDHWDN-UHFFFAOYSA-M
SMILES:
CCn1c(=CC=Cc2oc3c([n+]2C)cccc3)sc2c1cccc2.[I-]
EC Number:
268-139-1
Properties
Complexity:
506
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
462.026g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
462.349g/mol
Monoisotopic Mass:
462.026g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
44.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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