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

Systemtic Name: 6-methyl-3-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methyl]chromen-4-one Openeye Name: 6-methyl-3-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]-1-piperidyl]methyl]chromen-4-one CAS Name: 6-methyl-3-[[(3S)-3-[2-[2-(1-pyrrolidin-1-iumyl)ethylthio]-4-pyrimidinyl]-1-piperidinyl]methyl]-1-benzopyran-4-one IUPAC Name: 6-methyl-3-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methyl]chromen-4-one Traditional Name: 6-methyl-3-[[(3S)-3-[2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidin-4-yl]piperidino]methyl]chromone Formula: C26H33N4O2S+ MolecularWeight: 465.63082

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC=C(C2=O)CN3CCCC(C3)C4=NC(=NC=C4)SCC[NH+]5CCCC5

Isomeric SMILES

CC1=CC2=C(C=C1)OC=C(C2=O)CN3CCC[C@@H](C3)C4=NC(=NC=C4)SCC[NH+]5CCCC5

InChI

InChI=1S/C26H32N4O2S/c1-19-6-7-24-22(15-19)25(31)21(18-32-24)17-30-12-4-5-20(16-30)23-8-9-27-26(28-23)33-14-13-29-10-2-3-11-29/h6-9,15,18,20H,2-5,10-14,16-17H2,1H3/p+1/t20-/m0/s1