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85050-06-2 | 2-((5-(4-(Methoxycarbonyl)phenyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene)methyl)-1-methylquinolinium methyl sulphate
CAS No: 85050-06-2 Catalog No: AG004Z8D MDL No:
Product Description
Catalog Number:
AG004Z8D
Chemical Name:
2-((5-(4-(Methoxycarbonyl)phenyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene)methyl)-1-methylquinolinium methyl sulphate
CAS Number:
85050-06-2
Molecular Formula:
C23H23N3O6S2
Molecular Weight:
501.5752
IUPAC Name:
methyl 4-[4-methyl-5-[(E)-(1-methylquinolin-2-ylidene)methyl]-1,3,4-thiadiazol-4-ium-2-yl]benzoate;methyl sulfate
InChI:
InChI=1S/C22H20N3O2S.CH4O4S/c1-24-18(13-12-15-6-4-5-7-19(15)24)14-20-25(2)23-21(28-20)16-8-10-17(11-9-16)22(26)27-3;1-5-6(2,3)4/h4-14H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChI Key:
MGBJLQOGUZXASV-UHFFFAOYSA-M
SMILES:
COS(=O)(=O)[O-].COC(=O)c1ccc(cc1)c1nn(c(=Cc2ccc3c([n+]2C)cccc3)s1)C
EC Number:
285-278-3
Properties
Complexity:
720
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
501.103g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
501.572g/mol
Monoisotopic Mass:
501.103g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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