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66096-08-0 | 2-[2-[(3-ETHYL-5-METHYLBENZOTHIAZOL-2(3H)-YLIDENE)METHYL]BUT-1-ENYL]-5,6-DIMETHYL-3-(3-SULFONATOPROPYL)BENZOTHIAZOLIUM
CAS No: 66096-08-0 Catalog No: AG006K5C MDL No:
Product Description
Catalog Number:
AG006K5C
Chemical Name:
2-[2-[(3-ETHYL-5-METHYLBENZOTHIAZOL-2(3H)-YLIDENE)METHYL]BUT-1-ENYL]-5,6-DIMETHYL-3-(3-SULFONATOPROPYL)BENZOTHIAZOLIUM
CAS Number:
66096-08-0
Molecular Formula:
C27H32N2O3S3
Molecular Weight:
528.7496
IUPAC Name:
3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5,6-dimethyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C27H32N2O3S3/c1-6-21(16-26-28(7-2)22-13-18(3)9-10-24(22)33-26)17-27-29(11-8-12-35(30,31)32)23-14-19(4)20(5)15-25(23)34-27/h9-10,13-17H,6-8,11-12H2,1-5H3
InChI Key:
GUNWUUGCMQOMAX-UHFFFAOYSA-N
SMILES:
CCC(=Cc1sc2c([n+]1CCCS(=O)(=O)[O-])cc(c(c2)C)C)C=c1sc2c(n1CC)cc(cc2)C
EC Number:
266-140-1
Properties
Complexity:
887
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
528.158g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
528.744g/mol
Monoisotopic Mass:
528.158g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
7.3
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