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83783-61-3 | Benzothiazolium,2-[2-[(3-ethyl-5-methyl-2(3H)-benzoselenazolylidene)methyl]-1-butenyl]-5,6-dimethyl-3-(3-sulfopropyl)-,inner salt (9CI)
CAS No: 83783-61-3 Catalog No: AG0055Q9 MDL No:
Product Description
Catalog Number:
AG0055Q9
Chemical Name:
Benzothiazolium,2-[2-[(3-ethyl-5-methyl-2(3H)-benzoselenazolylidene)methyl]-1-butenyl]-5,6-dimethyl-3-(3-sulfopropyl)-,inner salt (9CI)
CAS Number:
83783-61-3
Molecular Formula:
C27H32N2O3S2Se
Molecular Weight:
575.6446
IUPAC Name:
3-[2-[2-[(3-ethyl-5-methyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C27H32N2O3S2Se/c1-6-21(17-27-28(7-2)23-13-18(3)9-10-25(23)35-27)16-26-29(11-8-12-34(30,31)32)22-14-19(4)20(5)15-24(22)33-26/h9-10,13-17H,6-8,11-12H2,1-5H3
InChI Key:
VUNAOGLHAINCEQ-UHFFFAOYSA-N
SMILES:
CCC(=Cc1sc2c([n+]1CCCS(=O)(=O)[O-])cc(c(c2)C)C)C=c1[se]c2c(n1CC)cc(cc2)C
EC Number:
280-796-6
Properties
Complexity:
889
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
576.102g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
575.655g/mol
Monoisotopic Mass:
576.102g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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