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93857-89-7 | 3-ETHYL-2-[2-[(3-ETHYL-5-METHOXY-3H-BENZOSELENAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-5,6-DIMETHYLBENZOSELENAZOLIUM IODIDE
CAS No: 93857-89-7 Catalog No: AG006CJY MDL No:
Product Description
Catalog Number:
AG006CJY
Chemical Name:
3-ETHYL-2-[2-[(3-ETHYL-5-METHOXY-3H-BENZOSELENAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-5,6-DIMETHYLBENZOSELENAZOLIUM IODIDE
CAS Number:
93857-89-7
Molecular Formula:
C26H31IN2OSe2
Molecular Weight:
672.3616
IUPAC Name:
3-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)methyl]but-1-enyl]-5,6-dimethyl-1,3-benzoselenazol-3-ium;iodide
InChI:
InChI=1S/C26H31N2OSe2.HI/c1-7-19(14-25-28(9-3)22-16-20(29-6)10-11-23(22)30-25)15-26-27(8-2)21-12-17(4)18(5)13-24(21)31-26;/h10-16H,7-9H2,1-6H3;1H/q+1;/p-1
InChI Key:
GDQMJSAAANRSIT-UHFFFAOYSA-M
SMILES:
COc1ccc2c(c1)n(CC)c(=CC(=Cc1[se]c3c([n+]1CC)cc(c(c3)C)C)CC)[se]2.[I-]
EC Number:
299-223-6
Properties
Complexity:
680
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
673.981g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
672.393g/mol
Monoisotopic Mass:
673.981g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
16.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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