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14637-08-2 | 2-[2-[(3-ethyl-5-methoxybenzothiazol-2(3H)-ylidene)methyl]but-1-enyl]-5-methoxy-3-(3-sulphonatopropyl)benzothiazolium
CAS No: 14637-08-2 Catalog No: AG00AZDM MDL No:
Product Description
Catalog Number:
AG00AZDM
Chemical Name:
2-[2-[(3-ethyl-5-methoxybenzothiazol-2(3H)-ylidene)methyl]but-1-enyl]-5-methoxy-3-(3-sulphonatopropyl)benzothiazolium
CAS Number:
14637-08-2
IUPAC Name:
3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C26H30N2O5S3/c1-5-18(14-25-27(6-2)21-16-19(32-3)8-10-23(21)34-25)15-26-28(12-7-13-36(29,30)31)22-17-20(33-4)9-11-24(22)35-26/h8-11,14-17H,5-7,12-13H2,1-4H3
InChI Key:
BPVXRCNZOAFWOB-UHFFFAOYSA-N
EC Number:
238-681-3
Properties
Complexity:
892
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
546.132g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
546.715g/mol
Monoisotopic Mass:
546.132g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
6.1
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