2-oxidanyloctanoate; titanium(4+); tris(2-hydroxyethyl)azanium

Systemtic Name: 2-oxidanyloctanoate; titanium(4+); tris(2-hydroxyethyl)azanium Openeye Name: 2-hydroxyoctanoate; titanium(4+); tris(2-hydroxyethyl)ammonium CAS Name: 2-hydroxyoctanoate; titanium(4+); tris(2-hydroxyethyl)ammonium IUPAC Name: 2-hydroxyoctanoate; titanium(4+); tris(2-hydroxyethyl)azanium Traditional Name: 2-hydroxycaprylate; titanium(4+); tris(2-hydroxyethyl)ammonium Formula: C46H91NO18Ti MolecularWeight: 994.07764

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C(=O)[O-])O.CCCCCCC(C(=O)[O-])O.CCCCCCC(C(=O)[O-])O.CCCCCCC(C(=O)[O-])O.CCCCCCC(C(=O)[O-])O.C(CO)[NH+](CCO)CCO.[Ti+4]

Isomeric SMILES

CCCCCCC(C(=O)[O-])O.CCCCCCC(C(=O)[O-])O.CCCCCCC(C(=O)[O-])O.CCCCCCC(C(=O)[O-])O.CCCCCCC(C(=O)[O-])O.C(CO)[NH+](CCO)CCO.[Ti+4]

InChI

InChI=1S/5C8H16O3.C6H15NO3.Ti/c5*1-2-3-4-5-6-7(9)8(10)11;8-4-1-7(2-5-9)3-6-10;/h5*7,9H,2-6H2,1H3,(H,10,11);8-10H,1-6H2;/q;;;;;;+4/p-4