(heptadecanoylamino)-[2-(2-oxidanylidenepyrrolidin-1-yl)propan-2-yl]-propyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: (heptadecanoylamino)-[2-(2-oxidanylidenepyrrolidin-1-yl)propan-2-yl]-propyl-azanium; 4-methylbenzenesulfonate Openeye Name: (heptadecanoylamino)-[1-methyl-1-(2-oxopyrrolidin-1-yl)ethyl]-propyl-ammonium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; (1-oxoheptadecylamino)-[2-(2-oxo-1-pyrrolidinyl)propan-2-yl]-propylammonium IUPAC Name: (heptadecanoylamino)-[2-(2-oxopyrrolidin-1-yl)propan-2-yl]-propylazanium; 4-methylbenzenesulfonate Traditional Name: (heptadecanoylamino)-[1-(2-ketopyrrolidino)-1-methyl-ethyl]-propyl-ammonium tosylate Formula: C34H61N3O5S MolecularWeight: 623.93024

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC(=O)N[NH+](CCC)C(C)(C)N1CCCC1=O.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCC(=O)N[NH+](CCC)C(C)(C)N1CCCC1=O.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C27H53N3O2.C7H8O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(31)28-30(23-6-2)27(3,4)29-24-20-22-26(29)32;1-6-2-4-7(5-3-6)11(8,9)10/h5-24H2,1-4H3,(H,28,31);2-5H,1H3,(H,8,9,10)