O3-methyl O5-[1-[1-(phenylmethyl)piperazin-1-ium-1-yl]propyl] 4-(2-ethynyl-6-fluoranyl-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Systemtic Name: O3-methyl O5-[1-[1-(phenylmethyl)piperazin-1-ium-1-yl]propyl] 4-(2-ethynyl-6-fluoranyl-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate Openeye Name: O5-[1-(1-benzylpiperazin-1-ium-1-yl)propyl] O3-methyl 4-(2-ethynyl-6-fluoro-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate CAS Name: 4-(2-ethynyl-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[1-[1-(phenylmethyl)-1-piperazin-1-iumyl]propyl] ester IUPAC Name: 5-O-[1-(1-benzylpiperazin-1-ium-1-yl)propyl] 3-O-methyl 4-(2-ethynyl-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate Traditional Name: 4-(2-ethynyl-6-fluoro-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[1-(1-benzylpiperazin-1-ium-1-yl)propyl] ester O3-methyl ester Formula: C32H37FN3O4+ MolecularWeight: 546.652283

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Descriptors Computed from Structure

Canonical SMILES:

CCC([N+]1(CCNCC1)CC2=CC=CC=C2)OC(=O)C3=C(NC(=C(C3C4=C(C=CC=C4F)C#C)C(=O)OC)C)C

Isomeric SMILES

CCC([N+]1(CCNCC1)CC2=CC=CC=C2)OC(=O)C3=C(NC(=C(C3C4=C(C=CC=C4F)C#C)C(=O)OC)C)C

InChI

InChI=1S/C32H36FN3O4/c1-6-24-14-11-15-25(33)29(24)30-27(31(37)39-5)21(3)35-22(4)28(30)32(38)40-26(7-2)36(18-16-34-17-19-36)20-23-12-9-8-10-13-23/h1,8-15,26,30,34H,7,16-20H2,2-5H3/p+1