[3-[1-(1,4-dithiepan-6-yl)piperidin-1-ium-4-yl]oxyphenyl]-pyrrolidin-1-yl-methanone

Systemtic Name: [3-[1-(1,4-dithiepan-6-yl)piperidin-1-ium-4-yl]oxyphenyl]-pyrrolidin-1-yl-methanone Openeye Name: [3-[1-(1,4-dithiepan-6-yl)piperidin-1-ium-4-yl]oxyphenyl]-pyrrolidin-1-yl-methanone CAS Name: [3-[[1-(1,4-dithiepan-6-yl)-4-piperidin-1-iumyl]oxy]phenyl]-(1-pyrrolidinyl)methanone IUPAC Name: [3-[1-(1,4-dithiepan-6-yl)piperidin-1-ium-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone Traditional Name: [3-[1-(1,4-dithiepan-6-yl)piperidin-1-ium-4-yl]oxyphenyl]-pyrrolidino-methanone Formula: C21H31N2O2S2+ MolecularWeight: 407.61304

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C(=O)C2=CC(=CC=C2)OC3CC[NH+](CC3)C4CSCCSC4

Isomeric SMILES

C1CCN(C1)C(=O)C2=CC(=CC=C2)OC3CC[NH+](CC3)C4CSCCSC4

InChI

InChI=1S/C21H30N2O2S2/c24-21(23-8-1-2-9-23)17-4-3-5-20(14-17)25-19-6-10-22(11-7-19)18-15-26-12-13-27-16-18/h3-5,14,18-19H,1-2,6-13,15-16H2/p+1