(3R,4R)-4-(azepan-1-ium-1-yl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-ol

Systemtic Name: (3R,4R)-4-(azepan-1-ium-1-yl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-ol Openeye Name: (3R,4R)-4-(azepan-1-ium-1-yl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-ol CAS Name: (3R,4R)-4-(1-azepan-1-iumyl)-1-[[4-(methylthio)phenyl]methyl]-3-piperidin-1-iumol IUPAC Name: (3R,4R)-4-(azepan-1-ium-1-yl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-ol Traditional Name: (3R,4R)-4-(azepan-1-ium-1-yl)-1-[4-(methylthio)benzyl]piperidin-1-ium-3-ol Formula: C19H32N2OS+2 MolecularWeight: 336.53518

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CCC(C(C2)O)[NH+]3CCCCCC3

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CC[C@H]([C@@H](C2)O)[NH+]3CCCCCC3

InChI

InChI=1S/C19H30N2OS/c1-23-17-8-6-16(7-9-17)14-20-13-10-18(19(22)15-20)21-11-4-2-3-5-12-21/h6-9,18-19,22H,2-5,10-15H2,1H3/p+2/t18-,19-/m1/s1