N,N-bis(2-chloroethyl)-4-(quinolin-1-ium-1-ylmethyl)aniline; 2-methylbenzenesulfonate

Systemtic Name: N,N-bis(2-chloroethyl)-4-(quinolin-1-ium-1-ylmethyl)aniline; 2-methylbenzenesulfonate Openeye Name: N,N-bis(2-chloroethyl)-4-(quinolin-1-ium-1-ylmethyl)aniline; 2-methylbenzenesulfonate CAS Name: N,N-bis(2-chloroethyl)-4-(1-quinolin-1-iumylmethyl)aniline; 2-methylbenzenesulfonate IUPAC Name: N,N-bis(2-chloroethyl)-4-(quinolin-1-ium-1-ylmethyl)aniline; 2-methylbenzenesulfonate Traditional Name: bis(2-chloroethyl)-[4-(quinolin-1-ium-1-ylmethyl)phenyl]amine; 2-methylbesylate Formula: C27H28Cl2N2O3S MolecularWeight: 531.49382

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1S(=O)(=O)[O-].C1=CC=C2C(=C1)C=CC=[N+]2CC3=CC=C(C=C3)N(CCCl)CCCl

Isomeric SMILES

CC1=CC=CC=C1S(=O)(=O)[O-].C1=CC=C2C(=C1)C=CC=[N+]2CC3=CC=C(C=C3)N(CCCl)CCCl

InChI

InChI=1S/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;1-6-4-2-3-5-7(6)11(8,9)10/h1-10,13H,11-12,14-16H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1