4-[(3S)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine

Systemtic Name: 4-[(3S)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Openeye Name: 4-[(3S)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine CAS Name: 4-[(3S)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidin-1-iumyl]-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimidine IUPAC Name: 4-[(3S)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Traditional Name: 4-[(3S)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidine Formula: C24H34N4O3S+2 MolecularWeight: 458.61676

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCO2)C[NH+]3CCCC(C3)C4=NC(=NC=C4)SCC[NH+]5CCCC5

Isomeric SMILES

COC1=CC(=CC2=C1OCO2)C[NH+]3CCC[C@@H](C3)C4=NC(=NC=C4)SCC[NH+]5CCCC5

InChI

InChI=1S/C24H32N4O3S/c1-29-21-13-18(14-22-23(21)31-17-30-22)15-28-10-4-5-19(16-28)20-6-7-25-24(26-20)32-12-11-27-8-2-3-9-27/h6-7,13-14,19H,2-5,8-12,15-17H2,1H3/p+2/t19-/m0/s1