4-[4-methyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(3R)-3-phenylbutyl]piperidin-1-ium

Systemtic Name: 4-[4-methyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(3R)-3-phenylbutyl]piperidin-1-ium Openeye Name: 4-[4-methyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(3R)-3-phenylbutyl]piperidin-1-ium CAS Name: 4-[4-methyl-5-[2-(1-piperidin-1-iumyl)ethylthio]-1,2,4-triazol-3-yl]-1-[(3R)-3-phenylbutyl]piperidin-1-ium IUPAC Name: 4-[4-methyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(3R)-3-phenylbutyl]piperidin-1-ium Traditional Name: 4-[4-methyl-5-(2-piperidin-1-ium-1-ylethylthio)-1,2,4-triazol-3-yl]-1-[(3R)-3-phenylbutyl]piperidin-1-ium Formula: C25H41N5S+2 MolecularWeight: 443.69154

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CC[NH+]1CCC(CC1)C2=NN=C(N2C)SCC[NH+]3CCCCC3)C4=CC=CC=C4

Isomeric SMILES

C[C@H](CC[NH+]1CCC(CC1)C2=NN=C(N2C)SCC[NH+]3CCCCC3)C4=CC=CC=C4

InChI

InChI=1S/C25H39N5S/c1-21(22-9-5-3-6-10-22)11-16-30-17-12-23(13-18-30)24-26-27-25(28(24)2)31-20-19-29-14-7-4-8-15-29/h3,5-6,9-10,21,23H,4,7-8,11-20H2,1-2H3/p+2/t21-/m1/s1