calcium 2-azanyl-3-[(E)-octadec-9-enoyl]benzoate

Systemtic Name: calcium 2-azanyl-3-[(E)-octadec-9-enoyl]benzoate Openeye Name: calcium 2-amino-3-[(E)-octadec-9-enoyl]benzoate CAS Name: calcium 2-amino-3-[(E)-1-oxooctadec-9-enyl]benzoate IUPAC Name: calcium 2-amino-3-[(E)-octadec-9-enoyl]benzoate Traditional Name: calcium 2-amino-3-[(E)-octadec-9-enoyl]benzoate Formula: C50H76CaN2O6 MolecularWeight: 841.22624

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)C1=C(C(=CC=C1)C(=O)[O-])N.CCCCCCCCC=CCCCCCCCC(=O)C1=C(C(=CC=C1)C(=O)[O-])N.[Ca+2]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)C1=C(C(=CC=C1)C(=O)[O-])N.CCCCCCCC/C=C/CCCCCCCC(=O)C1=C(C(=CC=C1)C(=O)[O-])N.[Ca+2]

InChI

InChI=1S/2C25H39NO3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)21-18-17-19-22(24(21)26)25(28)29;/h2*9-10,17-19H,2-8,11-16,20,26H2,1H3,(H,28,29);/q;;+2/p-2/b2*10-9+;