1-[[3-(furan-2-yl)phenyl]methyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[3-(furan-2-yl)phenyl]methyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[3-(2-furyl)phenyl]methyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[[3-(2-furanyl)phenyl]methyl]-4-[2-(1-piperidin-1-iumyl)ethyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[3-(furan-2-yl)phenyl]methyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[3-(2-furyl)benzyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Formula: C23H33N3O2+2 MolecularWeight: 383.52702

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CCN2CC[NH+](CCC2=O)CC3=CC=CC(=C3)C4=CC=CO4

Isomeric SMILES

C1CC[NH+](CC1)CCN2CC[NH+](CCC2=O)CC3=CC=CC(=C3)C4=CC=CO4

InChI

InChI=1S/C23H31N3O2/c27-23-9-12-25(14-16-26(23)15-13-24-10-2-1-3-11-24)19-20-6-4-7-21(18-20)22-8-5-17-28-22/h4-8,17-18H,1-3,9-16,19H2/p+2