4-methylbenzenesulfonate; [2-methyl-3-[3-[[(E)-3-phenylprop-2-enoyl]amino]propyl]tridecan-2-yl]azanium

Systemtic Name: 4-methylbenzenesulfonate; [2-methyl-3-[3-[[(E)-3-phenylprop-2-enoyl]amino]propyl]tridecan-2-yl]azanium Openeye Name: [1,1-dimethyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]propyl]dodecyl]ammonium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; [2-methyl-3-[3-[[(E)-1-oxo-3-phenylprop-2-enyl]amino]propyl]tridecan-2-yl]ammonium IUPAC Name: 4-methylbenzenesulfonate; [2-methyl-3-[3-[[(E)-3-phenylprop-2-enoyl]amino]propyl]tridecan-2-yl]azanium Traditional Name: [1,1-dimethyl-2-[3-[[(E)-3-phenylacryloyl]amino]propyl]dodecyl]ammonium tosylate Formula: C33H52N2O4S MolecularWeight: 572.84198

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC(CCCNC(=O)C=CC1=CC=CC=C1)C(C)(C)[NH3+].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCC(CCCNC(=O)/C=C/C1=CC=CC=C1)C(C)(C)[NH3+].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C26H44N2O.C7H8O3S/c1-4-5-6-7-8-9-10-14-18-24(26(2,3)27)19-15-22-28-25(29)21-20-23-16-12-11-13-17-23;1-6-2-4-7(5-3-6)11(8,9)10/h11-13,16-17,20-21,24H,4-10,14-15,18-19,22,27H2,1-3H3,(H,28,29);2-5H,1H3,(H,8,9,10)/b21-20+;