(3R,4R)-4-(azepan-1-ium-1-yl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-1-ium-3-ol

Systemtic Name: (3R,4R)-4-(azepan-1-ium-1-yl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-1-ium-3-ol Openeye Name: (3R,4R)-4-(azepan-1-ium-1-yl)-1-[(2-methylbenzothiophen-3-yl)methyl]piperidin-1-ium-3-ol CAS Name: (3R,4R)-4-(1-azepan-1-iumyl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-piperidin-1-iumol IUPAC Name: (3R,4R)-4-(azepan-1-ium-1-yl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-1-ium-3-ol Traditional Name: (3R,4R)-4-(azepan-1-ium-1-yl)-1-[(2-methylbenzothiophen-3-yl)methyl]piperidin-1-ium-3-ol Formula: C21H32N2OS+2 MolecularWeight: 360.55658

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC=CC=C2S1)C[NH+]3CCC(C(C3)O)[NH+]4CCCCCC4

Isomeric SMILES

CC1=C(C2=CC=CC=C2S1)C[NH+]3CC[C@H]([C@@H](C3)O)[NH+]4CCCCCC4

InChI

InChI=1S/C21H30N2OS/c1-16-18(17-8-4-5-9-21(17)25-16)14-22-13-10-19(20(24)15-22)23-11-6-2-3-7-12-23/h4-5,8-9,19-20,24H,2-3,6-7,10-15H2,1H3/p+2/t19-,20-/m1/s1