(E)-but-2-enedioate; [2-methyl-3-oxidanyl-3-(phenylmethyl)tridecan-2-yl]azanium

Systemtic Name: (E)-but-2-enedioate; [2-methyl-3-oxidanyl-3-(phenylmethyl)tridecan-2-yl]azanium Openeye Name: (2-benzyl-2-hydroxy-1,1-dimethyl-dodecyl)ammonium; (E)-but-2-enedioate CAS Name: (E)-2-butenedioate; [3-hydroxy-2-methyl-3-(phenylmethyl)tridecan-2-yl]ammonium IUPAC Name: (3-benzyl-3-hydroxy-2-methyltridecan-2-yl)azanium; (E)-but-2-enedioate Traditional Name: (2-benzyl-2-hydroxy-1,1-dimethyl-dodecyl)ammonium fumarate Formula: C46H78N2O6 MolecularWeight: 755.12132

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C21H37NO.C4H4O4/c2*1-4-5-6-7-8-9-10-14-17-21(23,20(2,3)22)18-19-15-12-11-13-16-19;5-3(6)1-2-4(7)8/h2*11-13,15-16,23H,4-10,14,17-18,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+