5-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methyl]quinoline

Systemtic Name: 5-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methyl]quinoline Openeye Name: 5-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]-1-piperidyl]methyl]quinoline CAS Name: 5-[[(3S)-3-[2-[2-(1-pyrrolidin-1-iumyl)ethylthio]-4-pyrimidinyl]-1-piperidinyl]methyl]quinoline IUPAC Name: 5-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methyl]quinoline Traditional Name: 5-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidin-4-yl]piperidino]methyl]quinoline Formula: C25H32N5S+ MolecularWeight: 434.62008

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CCSC2=NC=CC(=N2)C3CCCN(C3)CC4=C5C=CC=NC5=CC=C4

Isomeric SMILES

C1CC[NH+](C1)CCSC2=NC=CC(=N2)[C@H]3CCCN(C3)CC4=C5C=CC=NC5=CC=C4

InChI

InChI=1S/C25H31N5S/c1-2-14-29(13-1)16-17-31-25-27-12-10-23(28-25)21-7-5-15-30(19-21)18-20-6-3-9-24-22(20)8-4-11-26-24/h3-4,6,8-12,21H,1-2,5,7,13-19H2/p+1/t21-/m0/s1