N,N-bis(2-chloroethyl)-4-(quinolin-1-ium-1-ylmethyl)aniline; 4-methylbenzenesulfonic acid(CAS No. 5563-10-0)

Details:

【Name】
N,N-bis(2-chloroethyl)-4-(quinolin-1-ium-1-ylmethyl)aniline; 4-methylbenzenesulfonic acid
【CAS Registry number】
5563-10-0
【Synonyms】
NSC 82652
1-(p-(Bis(2-chloroethyl)amino)benzyl)quinolinium toluenesulfonate
Quinolinium, 1-(p-(bis(2-chloroethyl)amino)benzyl)-, p-toluenesulfonate
AC1L43JA
LS-142275
N,N-bis(2-chloroethyl)-4-(quinolin-1-ium-1-ylmethyl)aniline
4-methylbenzenesulfonic acid
Quinolinium, 1-((4-(bis(2-chloroethyl)amino)phenyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1) (9CI)
【Molecular Formula】
C27H29Cl2N2O3S (Products with the same molecular formula)
【Molecular Weight】
532.5012
【Inchi】
InChI=1/C20H21Cl2N2.C7H8O3S/c21-11-14-23(15-12-22)19-9-7-17(8-10-19)16-24-13-3-5-18-4-1-2-6-20(18)24;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,13H,11-12,14-16H2;2-5H,1H3,(H,8,9,10)/q+1;
【Canonical SMILES】
CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C=CC=[N+]2CC3=CC=C(C=C3)N(CCCl)CCCl
【MOL File】
5563-10-0.mol
Chemical and Physical Properties
【Computed Properties】
Molecular Weight:532.50176 [g/mol]
Molecular Formula:C27H29Cl2N2O3S+
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:8
Exact Mass:531.127594
MonoIsotopic Mass:531.127594
Topological Polar Surface Area:69.9
Heavy Atom Count:35
Formal Charge:1
Complexity:558
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2