(E)-but-2-enedioate; ethyl-heptyl-[4-[4-(methylsulfonylamino)phenyl]-4-oxidanyl-butyl]azanium

Systemtic Name: (E)-but-2-enedioate; ethyl-heptyl-[4-[4-(methylsulfonylamino)phenyl]-4-oxidanyl-butyl]azanium Openeye Name: (E)-but-2-enedioate; ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]ammonium CAS Name: (E)-2-butenedioate; ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]ammonium IUPAC Name: (E)-but-2-enedioate; ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]azanium Traditional Name: ethyl-heptyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]ammonium fumarate Formula: C44H76N4O10S2 MolecularWeight: 885.22504

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC[NH+](CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCC[NH+](CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCCCCCC[NH+](CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCC[NH+](CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+