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94166-40-2 | 2-[3-[6-METHOXY-5-METHYL-3-(3-SULFONATOPROPYL)-3H-BENZOSELENAZOL-2-YLIDENE]-2-(METHYLTHIO)-1-ALLYL]-1-METHYLNAPHTHO[1,2-D]THIAZOLIUM
CAS No: 94166-40-2 Catalog No: AG005TCQ MDL No:
Product Description
Catalog Number:
AG005TCQ
Chemical Name:
2-[3-[6-METHOXY-5-METHYL-3-(3-SULFONATOPROPYL)-3H-BENZOSELENAZOL-2-YLIDENE]-2-(METHYLTHIO)-1-ALLYL]-1-METHYLNAPHTHO[1,2-D]THIAZOLIUM
CAS Number:
94166-40-2
Molecular Formula:
C28H28N2O4S3Se
Molecular Weight:
631.6879
IUPAC Name:
3-[(2Z)-6-methoxy-5-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylsulfanylprop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C28H28N2O4S3Se/c1-18-14-22-25(17-23(18)34-3)38-27(30(22)12-7-13-37(31,32)33)16-20(35-4)15-26-29(2)28-21-9-6-5-8-19(21)10-11-24(28)36-26/h5-6,8-11,14-17H,7,12-13H2,1-4H3
InChI Key:
YIXGGWUUBQQLFX-UHFFFAOYSA-N
SMILES:
CSC(=C=c1[se]c2c(n1CCCS(=O)(=O)[O-])cc(c(c2)OC)C)Cc1sc2c([n+]1C)c1ccccc1cc2
EC Number:
303-336-9
Properties
Complexity:
989
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
632.038g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
631.693g/mol
Monoisotopic Mass:
632.038g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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