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849592-32-1 | Benzothiazolium, 3-methyl-2-[(1-propyl-4(1H)-quinolinylidene)methyl]-
CAS No: 849592-32-1 Catalog No: AG008HNL MDL No:
Product Description
Catalog Number:
AG008HNL
Chemical Name:
Benzothiazolium, 3-methyl-2-[(1-propyl-4(1H)-quinolinylidene)methyl]-
CAS Number:
849592-32-1
Molecular Formula:
C21H21N2S+
Molecular Weight:
333.4698
IUPAC Name:
3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
InChI:
InChI=1S/C21H21N2S/c1-3-13-23-14-12-16(17-8-4-5-9-18(17)23)15-21-22(2)19-10-6-7-11-20(19)24-21/h4-12,14-15H,3,13H2,1-2H3/q+1
InChI Key:
SRUFJYGZWRFDHS-UHFFFAOYSA-N
SMILES:
CCCn1ccc(=Cc2sc3c([n+]2C)cccc3)c2c1cccc2
Properties
Complexity:
463
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.143g/mol
Formal Charge:
1
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.473g/mol
Monoisotopic Mass:
333.143g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
32.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.6
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