(3S,4S)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-3-ol

Systemtic Name: (3S,4S)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-3-ol Openeye Name: (3S,4S)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-3-ol CAS Name: (3S,4S)-1-(1,4-dithiepan-6-yl)-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-3-pyrrolidin-1-iumol IUPAC Name: (3S,4S)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-3-ol Traditional Name: (3S,4S)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazino)pyrrolidin-1-ium-3-ol Formula: C18H30N4OS2+2 MolecularWeight: 382.587

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2C[NH+](CC2O)C3CSCCSC3)C4=CC=CC=[NH+]4

Isomeric SMILES

C1CN(CCN1[C@H]2C[NH+](C[C@@H]2O)C3CSCCSC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C18H28N4OS2/c23-17-12-22(15-13-24-9-10-25-14-15)11-16(17)20-5-7-21(8-6-20)18-3-1-2-4-19-18/h1-4,15-17,23H,5-14H2/p+2/t16-,17-/m0/s1