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23368-55-0 | hydrogen 5-methyl-2-[2-[[5-methyl-3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulphonatopropyl)benzothiazolium
CAS No: 23368-55-0 Catalog No: AG00CC5U MDL No:
Product Description
Catalog Number:
AG00CC5U
Chemical Name:
hydrogen 5-methyl-2-[2-[[5-methyl-3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-(3-sulphonatopropyl)benzothiazolium
CAS Number:
23368-55-0
IUPAC Name:
3-[5-methyl-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C27H32N2O6S4/c1-4-21(17-26-28(11-5-13-38(30,31)32)22-15-19(2)7-9-24(22)36-26)18-27-29(12-6-14-39(33,34)35)23-16-20(3)8-10-25(23)37-27/h7-10,15-18H,4-6,11-14H2,1-3H3,(H-,30,31,32,33,34,35)
InChI Key:
OCKFAYCPGGIZTF-UHFFFAOYSA-N
EC Number:
245-615-7
Properties
Complexity:
1100
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
608.114g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
608.801g/mol
Monoisotopic Mass:
608.114g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
189A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
5.8
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