1-[1-[[3-(diphenylmethyl)-1,2-oxazol-5-yl]carbonyl]piperidin-4-yl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[1-[[3-(diphenylmethyl)-1,2-oxazol-5-yl]carbonyl]piperidin-4-yl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[1-(3-benzhydrylisoxazole-5-carbonyl)-4-piperidyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[1-[[3-(diphenylmethyl)-5-isoxazolyl]-oxomethyl]-4-piperidinyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[1-(3-benzhydryl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[1-(3-benzhydrylisoxazole-5-carbonyl)-4-piperidyl]-1,4-diazepan-1-ium-5-one Formula: C27H31N4O3+ MolecularWeight: 459.56004

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1[NH+]2CCC(=O)NCC2)C(=O)C3=CC(=NO3)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CCC1[NH+]2CCC(=O)NCC2)C(=O)C3=CC(=NO3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C27H30N4O3/c32-25-13-17-30(18-14-28-25)22-11-15-31(16-12-22)27(33)24-19-23(29-34-24)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,19,22,26H,11-18H2,(H,28,32)/p+1