2-[2-(2-chlorophenyl)-3-methyl-3,4-dihydropyrazol-5-yl]-1,3,3-trimethyl-indol-1-ium sulfate

Systemtic Name: 2-[2-(2-chlorophenyl)-3-methyl-3,4-dihydropyrazol-5-yl]-1,3,3-trimethyl-indol-1-ium sulfate Openeye Name: 2-[2-(2-chlorophenyl)-3-methyl-3,4-dihydropyrazol-5-yl]-1,3,3-trimethyl-indol-1-ium sulfate CAS Name: 2-[2-(2-chlorophenyl)-3-methyl-3,4-dihydropyrazol-5-yl]-1,3,3-trimethylindol-1-ium sulfate IUPAC Name: 2-[2-(2-chlorophenyl)-3-methyl-3,4-dihydropyrazol-5-yl]-1,3,3-trimethylindol-1-ium sulfate Traditional Name: 2-[1-(2-chlorophenyl)-5-methyl-2-pyrazolin-3-yl]-1,3,3-trimethyl-indol-1-ium sulfate Formula: C42H46Cl2N6O4S MolecularWeight: 801.82344

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(=NN1C2=CC=CC=C2Cl)C3=[N+](C4=CC=CC=C4C3(C)C)C.CC1CC(=NN1C2=CC=CC=C2Cl)C3=[N+](C4=CC=CC=C4C3(C)C)C.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CC1CC(=NN1C2=CC=CC=C2Cl)C3=[N+](C4=CC=CC=C4C3(C)C)C.CC1CC(=NN1C2=CC=CC=C2Cl)C3=[N+](C4=CC=CC=C4C3(C)C)C.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C21H23ClN3.H2O4S/c2*1-14-13-17(23-25(14)19-12-8-6-10-16(19)22)20-21(2,3)15-9-5-7-11-18(15)24(20)4;1-5(2,3)4/h2*5-12,14H,13H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2