(3aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one chloride

Systemtic Name: (3aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one chloride Openeye Name: (3aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofuran-2-one chloride CAS Name: (3aR,9aR)-3-[[4-(2,3-dimethylphenyl)-1-piperazin-1-iumyl]methyl]-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofuran-2-one chloride IUPAC Name: (3aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one chloride Traditional Name: (3aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofuran-2-one chloride Formula: C27H39ClN2O2 MolecularWeight: 459.06376

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CC3C4CC5C(=C)CCCC5(CC4OC3=O)C)C.[Cl-]

Isomeric SMILES

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CC3[C@H]4CC5C(=C)CCCC5(C[C@H]4OC3=O)C)C.[Cl-]

InChI

InChI=1S/C27H38N2O2.ClH/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30;/h5,7,9,21-23,25H,2,6,8,10-17H2,1,3-4H3;1H/t21-,22?,23?,25-,27?;/m1./s1