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16768-72-2 | Quinolinium, 1-methyl-2-[(3-methyl-2(3H)-benzothiazolylidene)methyl]-, iodide (1:1)
CAS No: 16768-72-2 Catalog No: AG001XIU MDL No:
Product Description
Catalog Number:
AG001XIU
Chemical Name:
Quinolinium, 1-methyl-2-[(3-methyl-2(3H)-benzothiazolylidene)methyl]-, iodide (1:1)
CAS Number:
16768-72-2
Molecular Formula:
C19H17IN2S
Molecular Weight:
432.3211
IUPAC Name:
3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C19H17N2S.HI/c1-20-15(12-11-14-7-3-4-8-16(14)20)13-19-21(2)17-9-5-6-10-18(17)22-19;/h3-13H,1-2H3;1H/q+1;/p-1
InChI Key:
XJIZCBUIPODJQX-UHFFFAOYSA-M
SMILES:
C[n+]1c(ccc2c1cccc2)C=c1sc2c(n1C)cccc2.[I-]
EC Number:
240-825-5
Properties
Complexity:
435
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.016g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
432.323g/mol
Monoisotopic Mass:
432.016g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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