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84434-35-5 | Quinolinium,2-[[5-(methoxycarbonyl)-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-1-methyl-,inner salt
CAS No: 84434-35-5 Catalog No: AG004STX MDL No:
Product Description
Catalog Number:
AG004STX
Chemical Name:
Quinolinium,2-[[5-(methoxycarbonyl)-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-1-methyl-,inner salt
CAS Number:
84434-35-5
Molecular Formula:
C24H24N2O5S2
Molecular Weight:
484.5878
IUPAC Name:
4-[5-methoxycarbonyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
InChI:
InChI=1S/C24H24N2O5S2/c1-25-19(11-9-17-7-3-4-8-20(17)25)16-23-26(13-5-6-14-33(28,29)30)21-15-18(24(27)31-2)10-12-22(21)32-23/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3
InChI Key:
OGVGWGGXMWGPSC-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc2c(c1)n(CCCCS(=O)(=O)[O-])c(=Cc1ccc3c([n+]1C)cccc3)s2
EC Number:
282-833-1
Properties
Complexity:
814
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
484.113g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
484.585g/mol
Monoisotopic Mass:
484.113g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.2
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