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20347-69-7 | Quinolinium, 1-hexyl-6-[[p-[(1-hexylquinolinium-6-yl)carbamoyl]phenyl]carbamoyl]-, di-p-toluenesulfonate (8CI)
CAS No: 20347-69-7 Catalog No: AG0028WZ MDL No:
Product Description
Catalog Number:
AG0028WZ
Chemical Name:
Quinolinium, 1-hexyl-6-[[p-[(1-hexylquinolinium-6-yl)carbamoyl]phenyl]carbamoyl]-, di-p-toluenesulfonate (8CI)
CAS Number:
20347-69-7
Molecular Formula:
C52H58N4O8S2
Molecular Weight:
931.1689
IUPAC Name:
1-hexyl-N-[4-[(1-hexylquinolin-1-ium-6-yl)carbamoyl]phenyl]quinolin-1-ium-6-carboxamide;4-methylbenzenesulfonate
InChI:
InChI=1S/C38H42N4O2.2C7H8O3S/c1-3-5-7-9-23-41-25-11-13-30-27-32(17-21-35(30)41)38(44)39-33-18-15-29(16-19-33)37(43)40-34-20-22-36-31(28-34)14-12-26-42(36)24-10-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h11-22,25-28H,3-10,23-24H2,1-2H3;2*2-5H,1H3,(H,8,9,10)
InChI Key:
FYCPGZWELCDHCT-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].CCCCCC[n+]1cccc2c1ccc(c2)NC(=O)c1ccc(cc1)NC(=O)c1ccc2c(c1)ccc[n+]2CCCCCC
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
930.37g/mol
Formal Charge:
0
Heavy Atom Count:
66
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
931.176g/mol
Monoisotopic Mass:
930.37g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
197A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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