(3S,4S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-3-ol

Systemtic Name: (3S,4S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-3-ol Openeye Name: (3S,4S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-3-ol CAS Name: (3S,4S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-3-pyrrolidin-1-iumol IUPAC Name: (3S,4S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-3-ol Traditional Name: (3S,4S)-1-(piazthiol-5-ylmethyl)-4-(4-pyridin-1-ium-2-ylpiperazino)pyrrolidin-1-ium-3-ol Formula: C20H26N6OS+2 MolecularWeight: 398.52504

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2C[NH+](CC2O)CC3=CC4=NSN=C4C=C3)C5=CC=CC=[NH+]5

Isomeric SMILES

C1CN(CCN1[C@H]2C[NH+](C[C@@H]2O)CC3=CC4=NSN=C4C=C3)C5=CC=CC=[NH+]5

InChI

InChI=1S/C20H24N6OS/c27-19-14-24(12-15-4-5-16-17(11-15)23-28-22-16)13-18(19)25-7-9-26(10-8-25)20-3-1-2-6-21-20/h1-6,11,18-19,27H,7-10,12-14H2/p+2/t18-,19-/m0/s1