(1-methylpiperidin-1-ium-4-yl)methyl-[(2-methylsulfanylpyrimidin-5-yl)methyl]-phenethyl-azanium

Systemtic Name: (1-methylpiperidin-1-ium-4-yl)methyl-[(2-methylsulfanylpyrimidin-5-yl)methyl]-phenethyl-azanium Openeye Name: (1-methylpiperidin-1-ium-4-yl)methyl-[(2-methylsulfanylpyrimidin-5-yl)methyl]-phenethyl-ammonium CAS Name: (1-methyl-4-piperidin-1-iumyl)methyl-[[2-(methylthio)-5-pyrimidinyl]methyl]-phenethylammonium IUPAC Name: (1-methylpiperidin-1-ium-4-yl)methyl-[(2-methylsulfanylpyrimidin-5-yl)methyl]-phenethylazanium Traditional Name: (1-methylpiperidin-1-ium-4-yl)methyl-[[2-(methylthio)pyrimidin-5-yl]methyl]-phenethyl-ammonium Formula: C21H32N4S+2 MolecularWeight: 372.57058

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCC(CC1)C[NH+](CCC2=CC=CC=C2)CC3=CN=C(N=C3)SC

Isomeric SMILES

C[NH+]1CCC(CC1)C[NH+](CCC2=CC=CC=C2)CC3=CN=C(N=C3)SC

InChI

InChI=1S/C21H30N4S/c1-24-11-8-19(9-12-24)16-25(13-10-18-6-4-3-5-7-18)17-20-14-22-21(26-2)23-15-20/h3-7,14-15,19H,8-13,16-17H2,1-2H3/p+2