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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)NC1=CC=CC=C1C(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)NC1=CC=CC=C1C(=O)[O-].[Ca+2]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)NC1=CC=CC=C1C(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)NC1=CC=CC=C1C(=O)[O-].[Ca+2]

InChI

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