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83721-33-9 | 2-[2-[[5,6-Dimethyl-3-[3-(sulphonatooxy)propyl]-3H-benzothiazol-2-ylidene]methyl]-1-butenyl]-1-ethylnaphtho[1,2-d]thiazolium
CAS No: 83721-33-9 Catalog No: AG004XPK MDL No:
Product Description
Catalog Number:
AG004XPK
Chemical Name:
2-[2-[[5,6-Dimethyl-3-[3-(sulphonatooxy)propyl]-3H-benzothiazol-2-ylidene]methyl]-1-butenyl]-1-ethylnaphtho[1,2-d]thiazolium
CAS Number:
83721-33-9
Molecular Formula:
C30H32N2O4S3
Molecular Weight:
580.7811
IUPAC Name:
3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl sulfate
InChI:
InChI=1S/C30H32N2O4S3/c1-5-22(18-28-31(6-2)30-24-11-8-7-10-23(24)12-13-26(30)37-28)19-29-32(14-9-15-36-39(33,34)35)25-16-20(3)21(4)17-27(25)38-29/h7-8,10-13,16-19H,5-6,9,14-15H2,1-4H3
InChI Key:
YPAKGQWVNWDBAZ-UHFFFAOYSA-N
SMILES:
CCC(=Cc1sc2c([n+]1CC)c1ccccc1cc2)C=c1sc2c(n1CCCOS(=O)(=O)[O-])cc(c(c2)C)C
EC Number:
280-562-3
Properties
Complexity:
999
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
580.152g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
580.776g/mol
Monoisotopic Mass:
580.152g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
8.2
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