O5-[1-[1-(diphenylmethyl)piperazin-1-ium-1-yl]ethyl] O3-methyl 4-(2-chloranyl-3-ethynyl-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Systemtic Name: O5-[1-[1-(diphenylmethyl)piperazin-1-ium-1-yl]ethyl] O3-methyl 4-(2-chloranyl-3-ethynyl-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate Openeye Name: O5-[1-(1-benzhydrylpiperazin-1-ium-1-yl)ethyl] O3-methyl 4-(2-chloro-3-ethynyl-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate CAS Name: 4-(2-chloro-3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[1-[1-(diphenylmethyl)-1-piperazin-1-iumyl]ethyl] ester O3-methyl ester IUPAC Name: 5-O-[1-(1-benzhydrylpiperazin-1-ium-1-yl)ethyl] 3-O-methyl 4-(2-chloro-3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate Traditional Name: 4-(2-chloro-3-ethynyl-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[1-(1-benzhydrylpiperazin-1-ium-1-yl)ethyl] ester O3-methyl ester Formula: C37H39ClN3O4+ MolecularWeight: 625.17626

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C(=C(N1)C)C(=O)OC(C)[N+]2(CCNCC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC(=C5Cl)C#C)C(=O)OC

Isomeric SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC(C)[N+]2(CCNCC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC(=C5Cl)C#C)C(=O)OC

InChI

InChI=1S/C37H38ClN3O4/c1-6-27-18-13-19-30(34(27)38)33-31(36(42)44-5)24(2)40-25(3)32(33)37(43)45-26(4)41(22-20-39-21-23-41)35(28-14-9-7-10-15-28)29-16-11-8-12-17-29/h1,7-19,26,33,35,39H,20-23H2,2-5H3/p+1