[4-(icosanoylamino)-2,3-dimethyl-1-(2-oxidanylidenepyrrolidin-1-yl)butan-2-yl]azanium; 4-methylbenzenesulfonate

Systemtic Name: [4-(icosanoylamino)-2,3-dimethyl-1-(2-oxidanylidenepyrrolidin-1-yl)butan-2-yl]azanium; 4-methylbenzenesulfonate Openeye Name: [3-(icosanoylamino)-1,2-dimethyl-1-[(2-oxopyrrolidin-1-yl)methyl]propyl]ammonium; 4-methylbenzenesulfonate CAS Name: [2,3-dimethyl-4-(1-oxoeicosylamino)-1-(2-oxo-1-pyrrolidinyl)butan-2-yl]ammonium; 4-methylbenzenesulfonate IUPAC Name: [4-(icosanoylamino)-2,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]azanium; 4-methylbenzenesulfonate Traditional Name: [3-(eicosanoylamino)-1-[(2-ketopyrrolidino)methyl]-1,2-dimethyl-propyl]ammonium tosylate Formula: C37H67N3O5S MolecularWeight: 666.00998

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCC(=O)NCC(C)C(C)(CN1CCCC1=O)[NH3+].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCC(=O)NCC(C)C(C)(CN1CCCC1=O)[NH3+].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C30H59N3O2.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28(34)32-25-27(2)30(3,31)26-33-24-21-23-29(33)35;1-6-2-4-7(5-3-6)11(8,9)10/h27H,4-26,31H2,1-3H3,(H,32,34);2-5H,1H3,(H,8,9,10)