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94158-28-8 | 3-ETHYL-2-[2-[[3-(2-HYDROXY-3-SULFONATOPROPYL)-5-METHYL-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-5,6-DIMETHYLBENZOTHIAZOLIUM
CAS No: 94158-28-8 Catalog No: AG0066P2 MDL No:
Product Description
Catalog Number:
AG0066P2
Chemical Name:
3-ETHYL-2-[2-[[3-(2-HYDROXY-3-SULFONATOPROPYL)-5-METHYL-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-5,6-DIMETHYLBENZOTHIAZOLIUM
CAS Number:
94158-28-8
Molecular Formula:
C27H32N2O4S3
Molecular Weight:
544.7490
IUPAC Name:
3-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate
InChI:
InChI=1S/C27H32N2O4S3/c1-6-20(13-26-28(7-2)23-11-18(4)19(5)12-25(23)35-26)14-27-29(15-21(30)16-36(31,32)33)22-10-17(3)8-9-24(22)34-27/h8-14,21,30H,6-7,15-16H2,1-5H3
InChI Key:
KFVFKGQKRJSOCK-UHFFFAOYSA-N
SMILES:
CCC(=Cc1sc2c([n+]1CC)cc(c(c2)C)C)C=c1sc2c(n1CC(CS(=O)(=O)[O-])O)cc(cc2)C
EC Number:
303-099-1
Properties
Complexity:
921
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
544.152g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
544.743g/mol
Monoisotopic Mass:
544.152g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
2
XLogP3:
6.3
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