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94213-13-5 | 2-[2-[[5,6-DIMETHYL-3-(4-SULFONATOBUTYL)-3H-BENZOSELENAZOL-2-YLIDENE]METHYL]-1-BUTENYL]-1-ETHYLNAPHTHO[1,2-D]THIAZOLIUM
CAS No: 94213-13-5 Catalog No: AG006OCP MDL No:
Product Description
Catalog Number:
AG006OCP
Chemical Name:
2-[2-[[5,6-DIMETHYL-3-(4-SULFONATOBUTYL)-3H-BENZOSELENAZOL-2-YLIDENE]METHYL]-1-BUTENYL]-1-ETHYLNAPHTHO[1,2-D]THIAZOLIUM
CAS Number:
94213-13-5
Molecular Formula:
C31H34N2O3S2Se
Molecular Weight:
625.7033
IUPAC Name:
4-[(2Z)-2-[(2Z)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzoselenazol-3-yl]butane-1-sulfonate
InChI:
InChI=1S/C31H34N2O3S2Se/c1-5-23(19-29-32(6-2)31-25-12-8-7-11-24(25)13-14-27(31)37-29)20-30-33(15-9-10-16-38(34,35)36)26-17-21(3)22(4)18-28(26)39-30/h7-8,11-14,17-20H,5-6,9-10,15-16H2,1-4H3
InChI Key:
OYHMPSMCWKGNQK-UHFFFAOYSA-N
SMILES:
CCC(=Cc1sc2c([n+]1CC)c1ccccc1cc2)C=c1[se]c2c(n1CCCCS(=O)(=O)[O-])cc(c(c2)C)C
EC Number:
303-714-3
Properties
Complexity:
999
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
626.118g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
625.715g/mol
Monoisotopic Mass:
626.118g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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