calcium 4-octyl-2-[[2-[2-[(5-octyl-2-oxidanidyl-phenyl)methylamino]ethyl-[(5-octyl-2-oxidanyl-phenyl)methyl]amino]ethylamino]methyl]phenolate

Systemtic Name: calcium 4-octyl-2-[[2-[2-[(5-octyl-2-oxidanidyl-phenyl)methylamino]ethyl-[(5-octyl-2-oxidanyl-phenyl)methyl]amino]ethylamino]methyl]phenolate Openeye Name: calcium 2-[[2-[(2-hydroxy-5-octyl-phenyl)methyl-[2-[(5-octyl-2-oxido-phenyl)methylamino]ethyl]amino]ethylamino]methyl]-4-octyl-phenolate CAS Name: calcium 2-[[2-[(2-hydroxy-5-octylphenyl)methyl-[2-[(5-octyl-2-oxidophenyl)methylamino]ethyl]amino]ethylamino]methyl]-4-octylphenolate IUPAC Name: calcium 2-[[2-[(2-hydroxy-5-octylphenyl)methyl-[2-[(5-octyl-2-oxidophenyl)methylamino]ethyl]amino]ethylamino]methyl]-4-octylphenolate Traditional Name: calcium 2-[[2-[(2-hydroxy-5-octyl-benzyl)-[2-[(5-octyl-2-oxido-benzyl)amino]ethyl]amino]ethylamino]methyl]-4-octyl-phenolate Formula: C49H77CaN3O3 MolecularWeight: 796.23198

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC(=C(C=C1)[O-])CNCCN(CCNCC2=C(C=CC(=C2)CCCCCCCC)[O-])CC3=C(C=CC(=C3)CCCCCCCC)O.[Ca+2]

Isomeric SMILES

CCCCCCCCC1=CC(=C(C=C1)[O-])CNCCN(CCNCC2=C(C=CC(=C2)CCCCCCCC)[O-])CC3=C(C=CC(=C3)CCCCCCCC)O.[Ca+2]

InChI

InChI=1S/C49H79N3O3.Ca/c1-4-7-10-13-16-19-22-41-25-28-47(53)44(35-41)38-50-31-33-52(40-46-37-43(27-30-49(46)55)24-21-18-15-12-9-6-3)34-32-51-39-45-36-42(26-29-48(45)54)23-20-17-14-11-8-5-2;/h25-30,35-37,50-51,53-55H,4-24,31-34,38-40H2,1-3H3;/q;+2/p-2