iron(2+); octadecyl (E)-2-cyano-3-cyclopentyl-prop-2-enoate

Systemtic Name: iron(2+); octadecyl (E)-2-cyano-3-cyclopentyl-prop-2-enoate Openeye Name: ferrous octadecyl (E)-2-cyano-3-cyclopentyl-prop-2-enoate CAS Name: (E)-2-cyano-3-cyclopentyl-2-propenoic acid octadecyl ester; iron(2+) IUPAC Name: iron(2+); octadecyl (E)-2-cyano-3-cyclopentylprop-2-enoate Traditional Name: ferrous (E)-2-cyano-3-cyclopentyl-acrylic acid stearyl ester Formula: C54H84FeN2O4+2 MolecularWeight: 881.10076

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC(=O)C(=C[C]1[CH][CH][CH][CH]1)C#N.CCCCCCCCCCCCCCCCCCOC(=O)C(=C[C]1[CH][CH][CH][CH]1)C#N.[Fe+2]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC(=O)/C(=C/[C]1[CH][CH][CH][CH]1)/C#N.CCCCCCCCCCCCCCCCCCOC(=O)/C(=C/[C]1[CH][CH][CH][CH]1)/C#N.[Fe+2]

InChI

InChI=1S/2C27H42NO2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-27(29)26(24-28)23-25-20-17-18-21-25;/h2*17-18,20-21,23H,2-16,19,22H2,1H3;/q;;+2