2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methoxy-3-methyl-phenyl)methyl]piperazin-4-ium-2-yl]ethanol

Systemtic Name: 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methoxy-3-methyl-phenyl)methyl]piperazin-4-ium-2-yl]ethanol Openeye Name: 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methoxy-3-methyl-phenyl)methyl]piperazin-4-ium-2-yl]ethanol CAS Name: 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-2-piperazin-4-iumyl]ethanol IUPAC Name: 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium-2-yl]ethanol Traditional Name: 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-(4-methoxy-3-methyl-benzyl)piperazin-4-ium-2-yl]ethanol Formula: C20H33N2O2S2+ MolecularWeight: 397.61822

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)CN2CC[NH+](CC2CCO)C3CSCCSC3)OC

Isomeric SMILES

CC1=C(C=CC(=C1)CN2CC[NH+](C[C@@H]2CCO)C3CSCCSC3)OC

InChI

InChI=1S/C20H32N2O2S2/c1-16-11-17(3-4-20(16)24-2)12-21-6-7-22(13-18(21)5-8-23)19-14-25-9-10-26-15-19/h3-4,11,18-19,23H,5-10,12-15H2,1-2H3/p+1/t18-/m0/s1