4-azanylbenzoate; 16-methyl-2-(2-oxidanidyl-2-oxidanylidene-ethoxy)heptadecanoate; titanium(4+)

Systemtic Name: 4-azanylbenzoate; 16-methyl-2-(2-oxidanidyl-2-oxidanylidene-ethoxy)heptadecanoate; titanium(4+) Openeye Name: 4-aminobenzoate; 16-methyl-2-(2-oxido-2-oxo-ethoxy)heptadecanoate; titanium(4+) CAS Name: 4-aminobenzoate; 16-methyl-2-(2-oxido-2-oxoethoxy)heptadecanoate; titanium(4+) IUPAC Name: 4-aminobenzoate; 16-methyl-2-(2-oxido-2-oxoethoxy)heptadecanoate; titanium(4+) Traditional Name: 4-aminobenzoate; 2-(2-keto-2-oxido-ethoxy)-16-methyl-heptadecanoate; titanium(4+) Formula: C108H168N4O28Ti3 MolecularWeight: 2114.10052

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCCCCCCCCCCCC(C(=O)[O-])OCC(=O)[O-].CC(C)CCCCCCCCCCCCCC(C(=O)[O-])OCC(=O)[O-].CC(C)CCCCCCCCCCCCCC(C(=O)[O-])OCC(=O)[O-].CC(C)CCCCCCCCCCCCCC(C(=O)[O-])OCC(=O)[O-].C1=CC(=CC=C1C(=O)[O-])N.C1=CC(=CC=C1C(=O)[O-])N.C1=CC(=CC=C1C(=O)[O-])N.C1=CC(=CC=C1C(=O)[O-])N.[Ti+4].[Ti+4].[Ti+4]

Isomeric SMILES

CC(C)CCCCCCCCCCCCCC(C(=O)[O-])OCC(=O)[O-].CC(C)CCCCCCCCCCCCCC(C(=O)[O-])OCC(=O)[O-].CC(C)CCCCCCCCCCCCCC(C(=O)[O-])OCC(=O)[O-].CC(C)CCCCCCCCCCCCCC(C(=O)[O-])OCC(=O)[O-].C1=CC(=CC=C1C(=O)[O-])N.C1=CC(=CC=C1C(=O)[O-])N.C1=CC(=CC=C1C(=O)[O-])N.C1=CC(=CC=C1C(=O)[O-])N.[Ti+4].[Ti+4].[Ti+4]

InChI

InChI=1S/4C20H38O5.4C7H7NO2.3Ti/c4*1-17(2)14-12-10-8-6-4-3-5-7-9-11-13-15-18(20(23)24)25-16-19(21)22;4*8-6-3-1-5(2-4-6)7(9)10;;;/h4*17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24);4*1-4H,8H2,(H,9,10);;;/q;;;;;;;;3*+4/p-12