N-[(3R,4R)-1-(cyclohexylmethyl)-4-oxidanyl-azepan-1-ium-3-yl]-4-phenylmethoxy-benzamide

Systemtic Name: N-[(3R,4R)-1-(cyclohexylmethyl)-4-oxidanyl-azepan-1-ium-3-yl]-4-phenylmethoxy-benzamide Openeye Name: 4-benzyloxy-N-[(3R,4R)-1-(cyclohexylmethyl)-4-hydroxy-azepan-1-ium-3-yl]benzamide CAS Name: N-[(3R,4R)-1-(cyclohexylmethyl)-4-hydroxy-3-azepan-1-iumyl]-4-phenylmethoxybenzamide IUPAC Name: N-[(3R,4R)-1-(cyclohexylmethyl)-4-hydroxyazepan-1-ium-3-yl]-4-phenylmethoxybenzamide Traditional Name: 4-benzoxy-N-[(3R,4R)-1-(cyclohexylmethyl)-4-hydroxy-azepan-1-ium-3-yl]benzamide Formula: C27H37N2O3+ MolecularWeight: 437.59428

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C[NH+]2CCCC(C(C2)NC(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4)O

Isomeric SMILES

C1CCC(CC1)C[NH+]2CCC[C@H]([C@@H](C2)NC(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4)O

InChI

InChI=1S/C27H36N2O3/c30-26-12-7-17-29(18-21-8-3-1-4-9-21)19-25(26)28-27(31)23-13-15-24(16-14-23)32-20-22-10-5-2-6-11-22/h2,5-6,10-11,13-16,21,25-26,30H,1,3-4,7-9,12,17-20H2,(H,28,31)/p+1/t25-,26-/m1/s1