(4-methylsulfanylphenyl)-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]methanone

Systemtic Name: (4-methylsulfanylphenyl)-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]methanone Openeye Name: (4-methylsulfanylphenyl)-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]methanone CAS Name: [4-(methylthio)phenyl]-[(3S)-1-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumyl]methanone IUPAC Name: (4-methylsulfanylphenyl)-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]methanone Traditional Name: [4-(methylthio)phenyl]-[(3S)-1-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-yl]methanone Formula: C22H25N4OS+ MolecularWeight: 393.5251

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)C2CCC[NH+](C2)CC3=CC=CN3C4=NC=CC=N4

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)[C@H]2CCC[NH+](C2)CC3=CC=CN3C4=NC=CC=N4

InChI

InChI=1S/C22H24N4OS/c1-28-20-9-7-17(8-10-20)21(27)18-5-2-13-25(15-18)16-19-6-3-14-26(19)22-23-11-4-12-24-22/h3-4,6-12,14,18H,2,5,13,15-16H2,1H3/p+1/t18-/m0/s1