[2-(heptadecylcarbamoylsulfanyl)oxan-2-yl]methyl 2-(aminomethyl)-1-ethanoyl-pyridin-1-ium-3-carboxylate

Systemtic Name: [2-(heptadecylcarbamoylsulfanyl)oxan-2-yl]methyl 2-(aminomethyl)-1-ethanoyl-pyridin-1-ium-3-carboxylate Openeye Name: [2-(heptadecylcarbamoylsulfanyl)tetrahydropyran-2-yl]methyl 1-acetyl-2-(aminomethyl)pyridin-1-ium-3-carboxylate CAS Name: 1-acetyl-2-(aminomethyl)-3-pyridin-1-iumcarboxylic acid [2-[[(heptadecylamino)-oxomethyl]thio]-2-oxanyl]methyl ester IUPAC Name: [2-(heptadecylcarbamoylsulfanyl)oxan-2-yl]methyl 1-acetyl-2-(aminomethyl)pyridin-1-ium-3-carboxylate Traditional Name: 1-acetyl-2-(aminomethyl)pyridin-1-ium-3-carboxylic acid [2-(heptadecylcarbamoylthio)tetrahydropyran-2-yl]methyl ester Formula: C33H56N3O5S+ MolecularWeight: 606.87984

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCNC(=O)SC1(CCCCO1)COC(=O)C2=C([N+](=CC=C2)C(=O)C)CN

Isomeric SMILES

CCCCCCCCCCCCCCCCCNC(=O)SC1(CCCCO1)COC(=O)C2=C([N+](=CC=C2)C(=O)C)CN

InChI

InChI=1S/C33H55N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-35-32(39)42-33(22-17-19-25-41-33)27-40-31(38)29-21-20-24-36(28(2)37)30(29)26-34/h20-21,24H,3-19,22-23,25-27,34H2,1-2H3/p+1