2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[1-(methylazaniumyl)piperidin-2-yl]sulfanyl-octanoate

Systemtic Name: 2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[1-(methylazaniumyl)piperidin-2-yl]sulfanyl-octanoate Openeye Name: 2-(6-methoxy-2-naphthyl)-2-methyl-3-[[1-(methylammonio)-2-piperidyl]sulfanyl]octanoate CAS Name: 2-(6-methoxy-2-naphthalenyl)-2-methyl-3-[[1-(methylammonio)-2-piperidinyl]thio]octanoate IUPAC Name: 2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[1-(methylazaniumyl)piperidin-2-yl]sulfanyloctanoate Traditional Name: 2-(6-methoxy-2-naphthyl)-2-methyl-3-[[1-(methylammonio)-2-piperidyl]thio]caprylate Formula: C26H38N2O3S MolecularWeight: 458.65652

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C(C)(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-])SC3CCCCN3[NH2+]C

Isomeric SMILES

CCCCCC(C(C)(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-])SC3CCCCN3[NH2+]C

InChI

InChI=1S/C26H38N2O3S/c1-5-6-7-10-23(32-24-11-8-9-16-28(24)27-3)26(2,25(29)30)21-14-12-20-18-22(31-4)15-13-19(20)17-21/h12-15,17-18,23-24,27H,5-11,16H2,1-4H3,(H,29,30)