2-methylsulfanyl-5-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-ium-1-yl]methyl]pyrimidine

Systemtic Name: 2-methylsulfanyl-5-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-ium-1-yl]methyl]pyrimidine Openeye Name: 2-methylsulfanyl-5-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-ium-1-yl]methyl]pyrimidine CAS Name: 2-(methylthio)-5-[[(3S)-3-(4-phenyl-1-piperazinyl)-1-piperidin-1-iumyl]methyl]pyrimidine IUPAC Name: 2-methylsulfanyl-5-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-ium-1-yl]methyl]pyrimidine Traditional Name: 2-(methylthio)-5-[[(3S)-3-(4-phenylpiperazino)piperidin-1-ium-1-yl]methyl]pyrimidine Formula: C21H30N5S+ MolecularWeight: 384.5614

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC=C(C=N1)C[NH+]2CCCC(C2)N3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CSC1=NC=C(C=N1)C[NH+]2CCC[C@@H](C2)N3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C21H29N5S/c1-27-21-22-14-18(15-23-21)16-24-9-5-8-20(17-24)26-12-10-25(11-13-26)19-6-3-2-4-7-19/h2-4,6-7,14-15,20H,5,8-13,16-17H2,1H3/p+1/t20-/m0/s1