methyl 1-[(3R,5S)-1-cyclooctyl-5-(4-phenylpiperazin-1-yl)carbonyl-pyrrolidin-1-ium-3-yl]-1,2,3-triazole-4-carboxylate

Systemtic Name: methyl 1-[(3R,5S)-1-cyclooctyl-5-(4-phenylpiperazin-1-yl)carbonyl-pyrrolidin-1-ium-3-yl]-1,2,3-triazole-4-carboxylate Openeye Name: methyl 1-[(3R,5S)-1-cyclooctyl-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-ium-3-yl]triazole-4-carboxylate CAS Name: 1-[(3R,5S)-1-cyclooctyl-5-[oxo-(4-phenyl-1-piperazinyl)methyl]-3-pyrrolidin-1-iumyl]-4-triazolecarboxylic acid methyl ester IUPAC Name: methyl 1-[(3R,5S)-1-cyclooctyl-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-ium-3-yl]triazole-4-carboxylate Traditional Name: 1-[(3R,5S)-1-cyclooctyl-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-ium-3-yl]triazole-4-carboxylic acid methyl ester Formula: C27H39N6O3+ MolecularWeight: 495.63696

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CN(N=N1)C2CC([NH+](C2)C3CCCCCCC3)C(=O)N4CCN(CC4)C5=CC=CC=C5

Isomeric SMILES

COC(=O)C1=CN(N=N1)[C@@H]2C[C@H]([NH+](C2)C3CCCCCCC3)C(=O)N4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C27H38N6O3/c1-36-27(35)24-20-33(29-28-24)23-18-25(32(19-23)22-12-6-3-2-4-7-13-22)26(34)31-16-14-30(15-17-31)21-10-8-5-9-11-21/h5,8-11,20,22-23,25H,2-4,6-7,12-19H2,1H3/p+1/t23-,25+/m1/s1