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55811-25-1 | 5-ethoxy-2-[2-[(3-ethyl-5-methyl-3H-benzoselenazol-2-ylidene)methyl]but-1-enyl]-3-(3-sulphonatopropyl)benzothiazolium
CAS No: 55811-25-1 Catalog No: AG00DTE7 MDL No:
Product Description
Catalog Number:
AG00DTE7
Chemical Name:
5-ethoxy-2-[2-[(3-ethyl-5-methyl-3H-benzoselenazol-2-ylidene)methyl]but-1-enyl]-3-(3-sulphonatopropyl)benzothiazolium
CAS Number:
55811-25-1
IUPAC Name:
3-[5-ethoxy-2-[2-[(3-ethyl-5-methyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C27H32N2O4S2Se/c1-5-20(17-27-28(6-2)23-15-19(4)9-12-25(23)36-27)16-26-29(13-8-14-35(30,31)32)22-18-21(33-7-3)10-11-24(22)34-26/h9-12,15-18H,5-8,13-14H2,1-4H3
InChI Key:
KTQCCGGJPFHOIH-UHFFFAOYSA-N
EC Number:
259-833-5
Properties
Complexity:
893
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
592.097g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
591.654g/mol
Monoisotopic Mass:
592.097g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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