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34935-38-1 | 2-[3-(3-ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-3-(3-sulphonatobutyl)benzothiazolium
CAS No: 34935-38-1 Catalog No: AG00CU32 MDL No:
Product Description
Catalog Number:
AG00CU32
Chemical Name:
2-[3-(3-ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-3-(3-sulphonatobutyl)benzothiazolium
CAS Number:
34935-38-1
IUPAC Name:
4-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonate
InChI:
InChI=1S/C24H26N2O3S3/c1-4-25-19-9-5-7-11-21(19)30-23(25)15-17(2)16-24-26(14-13-18(3)32(27,28)29)20-10-6-8-12-22(20)31-24/h5-12,15-16,18H,4,13-14H2,1-3H3
InChI Key:
HHGWLRNRKVHQRS-UHFFFAOYSA-N
EC Number:
252-296-8
Properties
Complexity:
810
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
486.111g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
486.663g/mol
Monoisotopic Mass:
486.111g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
2
XLogP3:
6.2
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