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

Systemtic Name: 1-methyl-3-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]indole Openeye Name: 1-methyl-3-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]indole CAS Name: 1-methyl-3-[[(3S)-3-[2-[2-(1-pyrrolidin-1-iumyl)ethylthio]-4-pyrimidinyl]-1-piperidin-1-iumyl]methyl]indole IUPAC Name: 1-methyl-3-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]indole Traditional Name: 1-methyl-3-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]indole Formula: C25H35N5S+2 MolecularWeight: 437.6439

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C2=CC=CC=C21)C[NH+]3CCCC(C3)C4=NC(=NC=C4)SCC[NH+]5CCCC5

Isomeric SMILES

CN1C=C(C2=CC=CC=C21)C[NH+]3CCC[C@@H](C3)C4=NC(=NC=C4)SCC[NH+]5CCCC5

InChI

InChI=1S/C25H33N5S/c1-28-17-21(22-8-2-3-9-24(22)28)19-30-14-6-7-20(18-30)23-10-11-26-25(27-23)31-16-15-29-12-4-5-13-29/h2-3,8-11,17,20H,4-7,12-16,18-19H2,1H3/p+2/t20-/m0/s1