ethyl 4-[(6R)-4-(oxan-4-ylmethyl)-3-oxidanylidene-6-phenylmethoxy-1,4-diazepan-1-ium-1-yl]piperidine-1-carboxylate

Systemtic Name: ethyl 4-[(6R)-4-(oxan-4-ylmethyl)-3-oxidanylidene-6-phenylmethoxy-1,4-diazepan-1-ium-1-yl]piperidine-1-carboxylate Openeye Name: ethyl 4-[(6R)-6-benzyloxy-3-oxo-4-(tetrahydropyran-4-ylmethyl)-1,4-diazepan-1-ium-1-yl]piperidine-1-carboxylate CAS Name: 4-[(6R)-4-(4-oxanylmethyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-ium-1-yl]-1-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(6R)-4-(oxan-4-ylmethyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-ium-1-yl]piperidine-1-carboxylate Traditional Name: 4-[(6R)-6-benzoxy-3-keto-4-(tetrahydropyran-4-ylmethyl)-1,4-diazepan-1-ium-1-yl]piperidine-1-carboxylic acid ethyl ester Formula: C26H40N3O5+ MolecularWeight: 474.6129

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCC(CC1)[NH+]2CC(CN(C(=O)C2)CC3CCOCC3)OCC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)N1CCC(CC1)[NH+]2C[C@@H](CN(C(=O)C2)CC3CCOCC3)OCC4=CC=CC=C4

InChI

InChI=1S/C26H39N3O5/c1-2-33-26(31)27-12-8-23(9-13-27)28-17-24(34-20-22-6-4-3-5-7-22)18-29(25(30)19-28)16-21-10-14-32-15-11-21/h3-7,21,23-24H,2,8-20H2,1H3/p+1/t24-/m0/s1