[3-[(2,5-dimethoxyphenyl)methyl-ethanoyl-amino]-4-phenoxy-phenyl]-(4-methoxyphenyl)iodanium; 4-methylbenzenesulfonate

Systemtic Name: [3-[(2,5-dimethoxyphenyl)methyl-ethanoyl-amino]-4-phenoxy-phenyl]-(4-methoxyphenyl)iodanium; 4-methylbenzenesulfonate Openeye Name: [3-[acetyl-[(2,5-dimethoxyphenyl)methyl]amino]-4-phenoxy-phenyl]-(4-methoxyphenyl)iodonium; 4-methylbenzenesulfonate CAS Name: [3-[acetyl-[(2,5-dimethoxyphenyl)methyl]amino]-4-phenoxyphenyl]-(4-methoxyphenyl)iodonium; 4-methylbenzenesulfonate IUPAC Name: [3-[acetyl-[(2,5-dimethoxyphenyl)methyl]amino]-4-phenoxyphenyl]-(4-methoxyphenyl)iodanium; 4-methylbenzenesulfonate Traditional Name: [3-[acetyl-(2,5-dimethoxybenzyl)amino]-4-phenoxy-phenyl]-(4-methoxyphenyl)iodonium tosylate Formula: C37H36INO8S MolecularWeight: 781.65311

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=O)N(CC1=C(C=CC(=C1)OC)OC)C2=C(C=CC(=C2)[I+]C3=CC=C(C=C3)OC)OC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=O)N(CC1=C(C=CC(=C1)OC)OC)C2=C(C=CC(=C2)[I+]C3=CC=C(C=C3)OC)OC4=CC=CC=C4

InChI

InChI=1S/C30H29INO5.C7H8O3S/c1-21(33)32(20-22-18-27(35-3)15-17-29(22)36-4)28-19-24(31-23-10-13-25(34-2)14-11-23)12-16-30(28)37-26-8-6-5-7-9-26;1-6-2-4-7(5-3-6)11(8,9)10/h5-19H,20H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1