(3S,4S)-1-[(4-methylsulfanylphenyl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-3-ol

Systemtic Name: (3S,4S)-1-[(4-methylsulfanylphenyl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-3-ol Openeye Name: (3S,4S)-1-[(4-methylsulfanylphenyl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-3-ol CAS Name: (3S,4S)-1-[[4-(methylthio)phenyl]methyl]-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-3-pyrrolidin-1-iumol IUPAC Name: (3S,4S)-1-[(4-methylsulfanylphenyl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-3-ol Traditional Name: (3S,4S)-1-[4-(methylthio)benzyl]-4-(4-pyridin-1-ium-2-ylpiperazino)pyrrolidin-1-ium-3-ol Formula: C21H30N4OS+2 MolecularWeight: 386.5541

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CC(C(C2)O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2C[C@@H]([C@H](C2)O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H28N4OS/c1-27-18-7-5-17(6-8-18)14-23-15-19(20(26)16-23)24-10-12-25(13-11-24)21-4-2-3-9-22-21/h2-9,19-20,26H,10-16H2,1H3/p+2/t19-,20-/m0/s1