2-(6-methoxynaphthalen-2-yl)-2-methyl-8-[methyl(pyrrolidin-1-yl)azaniumyl]sulfanyl-octanoate

Systemtic Name: 2-(6-methoxynaphthalen-2-yl)-2-methyl-8-[methyl(pyrrolidin-1-yl)azaniumyl]sulfanyl-octanoate Openeye Name: 2-(6-methoxy-2-naphthyl)-2-methyl-8-[methyl(pyrrolidin-1-yl)ammonio]sulfanyl-octanoate CAS Name: 2-(6-methoxy-2-naphthalenyl)-2-methyl-8-[[methyl(1-pyrrolidinyl)ammonio]thio]octanoate IUPAC Name: 2-(6-methoxynaphthalen-2-yl)-2-methyl-8-[methyl(pyrrolidin-1-yl)azaniumyl]sulfanyloctanoate Traditional Name: 2-(6-methoxy-2-naphthyl)-2-methyl-8-[[methyl(pyrrolidino)ammonio]thio]caprylate Formula: C25H36N2O3S MolecularWeight: 444.62994

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCCCCS[NH+](C)N1CCCC1)(C2=CC3=C(C=C2)C=C(C=C3)OC)C(=O)[O-]

Isomeric SMILES

CC(CCCCCCS[NH+](C)N1CCCC1)(C2=CC3=C(C=C2)C=C(C=C3)OC)C(=O)[O-]

InChI

InChI=1S/C25H36N2O3S/c1-25(24(28)29,22-12-10-21-19-23(30-3)13-11-20(21)18-22)14-6-4-5-9-17-31-26(2)27-15-7-8-16-27/h10-13,18-19H,4-9,14-17H2,1-3H3,(H,28,29)