(E)-but-2-enedioate; [2-oxidanyl-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-yl-azanium

Systemtic Name: (E)-but-2-enedioate; [2-oxidanyl-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-yl-azanium Openeye Name: (E)-but-2-enedioate; [2-hydroxy-3-[4-(2-isopropoxyethoxymethyl)phenoxy]propyl]-isopropyl-ammonium CAS Name: (E)-2-butenedioate; [2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylammonium IUPAC Name: (E)-but-2-enedioate; [2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium Traditional Name: [2-hydroxy-3-[4-(2-isopropoxyethoxymethyl)phenoxy]propyl]-isopropyl-ammonium fumarate Formula: C40H66N2O12 MolecularWeight: 766.95824

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH2+]CC(COC1=CC=C(C=C1)COCCOC(C)C)O.CC(C)[NH2+]CC(COC1=CC=C(C=C1)COCCOC(C)C)O.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CC(C)[NH2+]CC(COC1=CC=C(C=C1)COCCOC(C)C)O.CC(C)[NH2+]CC(COC1=CC=C(C=C1)COCCOC(C)C)O.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+