4-[[4-[3-(3-oxidanylidene-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[3-(3-oxidanylidene-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[1-oxo-3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[3-(3-keto-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C24H27N4O3+ MolecularWeight: 419.49618

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)CCN2C(=O)COC3=CC=CC=C32)CC4=CC=C(C=C4)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)CCN2C(=O)COC3=CC=CC=C32)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C24H26N4O3/c25-16-19-6-8-20(9-7-19)17-26-11-3-12-27(15-14-26)23(29)10-13-28-21-4-1-2-5-22(21)31-18-24(28)30/h1-2,4-9H,3,10-15,17-18H2/p+1