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16025-99-3 | Quinolinium, 1-ethyl-2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-, iodide (1:1)
CAS No: 16025-99-3 Catalog No: AG001RTM MDL No:
Product Description
Catalog Number:
AG001RTM
Chemical Name:
Quinolinium, 1-ethyl-2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-, iodide (1:1)
CAS Number:
16025-99-3
Molecular Formula:
C21H21IN2S
Molecular Weight:
460.3743
IUPAC Name:
3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C21H21N2S.HI/c1-3-22-17(14-13-16-9-5-6-10-18(16)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
InChI Key:
UUIVFFWYLLXVKC-UHFFFAOYSA-M
SMILES:
CCn1c(=Cc2ccc3c([n+]2CC)cccc3)sc2c1cccc2.[I-]
EC Number:
240-165-8
Properties
Complexity:
463
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
460.047g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
460.377g/mol
Monoisotopic Mass:
460.047g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
32.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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