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36040-35-4 | 3-(2-hydroxy-ethyl)-2-{3-[3-(2-hydroxy-ethyl)-3h-benzothiazol-2-ylidene]-2-methyl-propenyl}-benzothiazol-3-ium
CAS No: 36040-35-4 Catalog No: AG007CMS MDL No:
Product Description
Catalog Number:
AG007CMS
Chemical Name:
3-(2-hydroxy-ethyl)-2-{3-[3-(2-hydroxy-ethyl)-3h-benzothiazol-2-ylidene]-2-methyl-propenyl}-benzothiazol-3-ium
CAS Number:
36040-35-4
Molecular Formula:
C22H23N2O2S2+
Molecular Weight:
411.5602
IUPAC Name:
2-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine
InChI:
InChI=1S/C18H22N2O/c1-20(2)11-12-21-18-16-6-4-3-5-14(16)7-8-15-9-10-19-13-17(15)18/h3-6,9-10,13,18H,7-8,11-12H2,1-2H3
InChI Key:
XJMIRJZHCFTVJF-UHFFFAOYSA-N
SMILES:
OCCn1c(=CC(=Cc2sc3c([n+]2CCO)cccc3)C)sc2c1cccc2
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.173g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
282.387g/mol
Monoisotopic Mass:
282.173g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
25.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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