N,N-bis(2-chloroethyl)-4-(isoquinolin-2-ium-2-ylmethyl)aniline; 4-methylbenzenesulfonic acid

Systemtic Name: N,N-bis(2-chloroethyl)-4-(isoquinolin-2-ium-2-ylmethyl)aniline; 4-methylbenzenesulfonic acid Openeye Name: N,N-bis(2-chloroethyl)-4-(isoquinolin-2-ium-2-ylmethyl)aniline; 4-methylbenzenesulfonic acid CAS Name: N,N-bis(2-chloroethyl)-4-(2-isoquinolin-2-iumylmethyl)aniline; 4-methylbenzenesulfonic acid IUPAC Name: N,N-bis(2-chloroethyl)-4-(isoquinolin-2-ium-2-ylmethyl)aniline; 4-methylbenzenesulfonic acid Traditional Name: bis(2-chloroethyl)-[4-(isoquinolin-2-ium-2-ylmethyl)phenyl]amine; tosylic acid Formula: C27H29Cl2N2O3S+ MolecularWeight: 532.50176

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C=[N+](C=CC2=C1)CC3=CC=C(C=C3)N(CCCl)CCCl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C=[N+](C=CC2=C1)CC3=CC=C(C=C3)N(CCCl)CCCl

InChI

InChI=1S/C20H21Cl2N2.C7H8O3S/c21-10-13-24(14-11-22)20-7-5-17(6-8-20)15-23-12-9-18-3-1-2-4-19(18)16-23;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,12,16H,10-11,13-15H2;2-5H,1H3,(H,8,9,10)/q+1;