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

Systemtic Name: [4-[1-(1,4-dithiepan-6-yl)piperidin-1-ium-4-yl]oxyphenyl]-pyrrolidin-1-yl-methanone Openeye Name: [4-[1-(1,4-dithiepan-6-yl)piperidin-1-ium-4-yl]oxyphenyl]-pyrrolidin-1-yl-methanone CAS Name: [4-[[1-(1,4-dithiepan-6-yl)-4-piperidin-1-iumyl]oxy]phenyl]-(1-pyrrolidinyl)methanone IUPAC Name: [4-[1-(1,4-dithiepan-6-yl)piperidin-1-ium-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone Traditional Name: [4-[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=C(C=C2)OC3CC[NH+](CC3)C4CSCCSC4

Isomeric SMILES

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

InChI

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