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85050-03-9 | Benzothiazolium,3-ethyl-2-[2-[[5-methoxy-3-(4-sulfobutyl)-2(3H)-benzoselenazolylidene]methyl]-1-butenyl]-5,6-dimethyl-,inner salt (9CI)
CAS No: 85050-03-9 Catalog No: AG008GU3 MDL No:
Product Description
Catalog Number:
AG008GU3
Chemical Name:
Benzothiazolium,3-ethyl-2-[2-[[5-methoxy-3-(4-sulfobutyl)-2(3H)-benzoselenazolylidene]methyl]-1-butenyl]-5,6-dimethyl-,inner salt (9CI)
CAS Number:
85050-03-9
Molecular Formula:
C28H34N2O4S2Se
Molecular Weight:
605.6706
IUPAC Name:
4-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonate
InChI:
InChI=1S/C28H34N2O4S2Se/c1-6-21(16-27-29(7-2)23-14-19(3)20(4)15-25(23)35-27)17-28-30(12-8-9-13-36(31,32)33)24-18-22(34-5)10-11-26(24)37-28/h10-11,14-18H,6-9,12-13H2,1-5H3
InChI Key:
OABSCUJOMPWODV-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)n(CCCCS(=O)(=O)[O-])c(=CC(=Cc1sc3c([n+]1CC)cc(c(c3)C)C)CC)[se]2
EC Number:
285-276-2
Properties
Complexity:
924
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
606.113g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
605.681g/mol
Monoisotopic Mass:
606.113g/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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