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94158-30-2 | 3-ETHYL-5,6-DIMETHYL-2-[2-[[5-METHYL-3-(2-METHYL-3-SULFONATOPROPYL)-3H-BENZOSELENAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]BENZOTHIAZOLIUM
CAS No: 94158-30-2 Catalog No: AG006Q96 MDL No:
Product Description
Catalog Number:
AG006Q96
Chemical Name:
3-ETHYL-5,6-DIMETHYL-2-[2-[[5-METHYL-3-(2-METHYL-3-SULFONATOPROPYL)-3H-BENZOSELENAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]BENZOTHIAZOLIUM
CAS Number:
94158-30-2
Molecular Formula:
C28H34N2O3S2Se
Molecular Weight:
589.6712
IUPAC Name:
3-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzoselenazol-3-ium-3-yl]-2-methylpropane-1-sulfonate
InChI:
InChI=1S/C28H34N2O3S2Se/c1-7-22(14-27-29(8-2)23-12-20(5)21(6)13-25(23)34-27)15-28-30(16-19(4)17-35(31,32)33)24-11-18(3)9-10-26(24)36-28/h9-15,19H,7-8,16-17H2,1-6H3
InChI Key:
GGHANVPJVVJWKM-UHFFFAOYSA-N
SMILES:
CCC(=Cc1sc2c([n+]1CC)cc(c(c2)C)C)C=c1[se]c2c(n1CC(CS(=O)(=O)[O-])C)cc(cc2)C
EC Number:
303-101-0
Properties
Complexity:
920
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
590.118g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
589.682g/mol
Monoisotopic Mass:
590.118g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
2
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