4-(2-cyanoethyl)-10-methyl-2,6-bis(2-methylphenyl)acridin-10-ium-9-carboxylate; tris(fluoranyl)methanesulfonate

Systemtic Name: 4-(2-cyanoethyl)-10-methyl-2,6-bis(2-methylphenyl)acridin-10-ium-9-carboxylate; tris(fluoranyl)methanesulfonate Openeye Name: 4-(2-cyanoethyl)-10-methyl-2,6-bis(o-tolyl)acridin-10-ium-9-carboxylate; trifluoromethanesulfonate CAS Name: 4-(2-cyanoethyl)-10-methyl-2,6-bis(2-methylphenyl)-9-acridin-10-iumcarboxylate; trifluoromethanesulfonate IUPAC Name: 4-(2-cyanoethyl)-10-methyl-2,6-bis(2-methylphenyl)acridin-10-ium-9-carboxylate; trifluoromethanesulfonate Traditional Name: 4-(2-cyanoethyl)-10-methyl-2,6-bis(o-tolyl)acridin-10-ium-9-carboxylate triflate Formula: C33H26F3N2O5S- MolecularWeight: 619.63015

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=CC3=[N+](C4=C(C=C(C=C4C(=C3C=C2)C(=O)[O-])C5=CC=CC=C5C)CCC#N)C.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1C2=CC3=[N+](C4=C(C=C(C=C4C(=C3C=C2)C(=O)[O-])C5=CC=CC=C5C)CCC#N)C.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C32H26N2O2.CHF3O3S/c1-20-9-4-6-12-25(20)22-14-15-27-29(19-22)34(3)31-23(11-8-16-33)17-24(18-28(31)30(27)32(35)36)26-13-7-5-10-21(26)2;2-1(3,4)8(5,6)7/h4-7,9-10,12-15,17-19H,8,11H2,1-3H3;(H,5,6,7)/p-1