4-[[4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[[1-(1,3-benzoxazol-2-yl)-4-piperidinyl]-oxomethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[1-(1,3-benzoxazol-2-yl)isonipecotoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C26H30N5O2+ MolecularWeight: 444.5487

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2CCN(CC2)C3=NC4=CC=CC=C4O3)CC5=CC=C(C=C5)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2CCN(CC2)C3=NC4=CC=CC=C4O3)CC5=CC=C(C=C5)C#N

InChI

InChI=1S/C26H29N5O2/c27-18-20-6-8-21(9-7-20)19-29-12-3-13-30(17-16-29)25(32)22-10-14-31(15-11-22)26-28-23-4-1-2-5-24(23)33-26/h1-2,4-9,22H,3,10-17,19H2/p+1