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18355-50-5 | Quinolinium, 6,6'-[[1,1'-biphenyl]-4,4'-diylbis(carbonylimino)]bis[1-ethyl-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS No: 18355-50-5 Catalog No: AG0027OJ MDL No:
Product Description
Catalog Number:
AG0027OJ
Chemical Name:
Quinolinium, 6,6'-[[1,1'-biphenyl]-4,4'-diylbis(carbonylimino)]bis[1-ethyl-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS Number:
18355-50-5
Molecular Formula:
C50H46N4O8S2
Molecular Weight:
895.0522
IUPAC Name:
N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzamide;4-methylbenzenesulfonate
InChI:
InChI=1S/C36H30N4O2.2C7H8O3S/c1-3-39-21-5-7-29-23-31(17-19-33(29)39)37-35(41)27-13-9-25(10-14-27)26-11-15-28(16-12-26)36(42)38-32-18-20-34-30(24-32)8-6-22-40(34)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-24H,3-4H2,1-2H3;2*2-5H,1H3,(H,8,9,10)
InChI Key:
JENUUMUEYUTBEW-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1cccc2c1ccc(c2)NC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)Nc1ccc2c(c1)ccc[n+]2CC
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
894.276g/mol
Formal Charge:
0
Heavy Atom Count:
64
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
895.058g/mol
Monoisotopic Mass:
894.276g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
197A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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