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97889-92-4 | 2-[2-[[5,6-DIMETHOXY-3-(4-SULFONATOBUTYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-ETHYL-5,6-DIMETHYLBENZOTHIAZOLIUM
CAS No: 97889-92-4 Catalog No: AG006AMP MDL No:
Product Description
Catalog Number:
AG006AMP
Chemical Name:
2-[2-[[5,6-DIMETHOXY-3-(4-SULFONATOBUTYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-ETHYL-5,6-DIMETHYLBENZOTHIAZOLIUM
CAS Number:
97889-92-4
Molecular Formula:
C29H36N2O5S3
Molecular Weight:
588.8015
IUPAC Name:
4-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
InChI:
InChI=1S/C29H36N2O5S3/c1-7-21(15-28-30(8-2)22-13-19(3)20(4)14-26(22)37-28)16-29-31(11-9-10-12-39(32,33)34)23-17-24(35-5)25(36-6)18-27(23)38-29/h13-18H,7-12H2,1-6H3
InChI Key:
OYZPNSGLVBKWLO-UHFFFAOYSA-N
SMILES:
CCC(=Cc1sc2c([n+]1CC)cc(c(c2)C)C)C=c1sc2c(n1CCCCS(=O)(=O)[O-])cc(c(c2)OC)OC
EC Number:
308-171-6
Properties
Complexity:
971
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
588.179g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
588.796g/mol
Monoisotopic Mass:
588.179g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
7.2
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