N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-6-nitro-indol-1-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate

Systemtic Name: N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-6-nitro-indol-1-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Openeye Name: N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-6-nitro-indol-1-ium-2-yl)vinyl]aniline; 4-methylbenzenesulfonate CAS Name: N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-6-nitro-2-indol-1-iumyl)ethenyl]aniline; 4-methylbenzenesulfonate IUPAC Name: N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-6-nitroindol-1-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Traditional Name: dimethyl-[4-[(E)-2-(1,3,3-trimethyl-6-nitro-indol-1-ium-2-yl)vinyl]phenyl]amine tosylate Formula: C28H31N3O5S MolecularWeight: 521.62784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1(C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=C1C=CC3=CC=C(C=C3)N(C)C)C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1(C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=C1/C=C/C3=CC=C(C=C3)N(C)C)C)C

InChI

InChI=1S/C21H24N3O2.C7H8O3S/c1-21(2)18-12-11-17(24(25)26)14-19(18)23(5)20(21)13-8-15-6-9-16(10-7-15)22(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h6-14H,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1