2-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-1,3-benzothiazole

Systemtic Name: 2-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-1,3-benzothiazole Openeye Name: 2-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-1,3-benzothiazole CAS Name: 2-[[(3S)-3-[2-[2-(1-pyrrolidin-1-iumyl)ethylthio]-4-pyrimidinyl]-1-piperidin-1-iumyl]methyl]-1,3-benzothiazole IUPAC Name: 2-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-1,3-benzothiazole Traditional Name: 2-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-1,3-benzothiazole Formula: C23H31N5S2+2 MolecularWeight: 441.65574

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CCSC2=NC=CC(=N2)C3CCC[NH+](C3)CC4=NC5=CC=CC=C5S4

Isomeric SMILES

C1CC[NH+](C1)CCSC2=NC=CC(=N2)[C@H]3CCC[NH+](C3)CC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C23H29N5S2/c1-2-8-21-20(7-1)25-22(30-21)17-28-13-5-6-18(16-28)19-9-10-24-23(26-19)29-15-14-27-11-3-4-12-27/h1-2,7-10,18H,3-6,11-17H2/p+2/t18-/m0/s1