2-diethylaminoethyloxidanium; 1-phenylbutane-1,3-dione; titanium(4+); hydrochloride

Systemtic Name: 2-diethylaminoethyloxidanium; 1-phenylbutane-1,3-dione; titanium(4+); hydrochloride Openeye Name: 2-diethylaminoethyloxonium; 1-phenylbutane-1,3-dione; titanium(4+); hydrochloride CAS Name: 2-diethylaminoethyloxonium; 1-phenylbutane-1,3-dione; titanium(4+); hydrochloride IUPAC Name: 2-diethylaminoethyloxidanium; 1-phenylbutane-1,3-dione; titanium(4+); hydrochloride Traditional Name: 2-diethylaminoethyloxonium; 1-phenylbutane-1,3-dione; titanium(4+); hydrochloride Formula: C32H51ClN2O6Ti+8 MolecularWeight: 643.07714

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC[OH2+].CCN(CC)CC[OH2+].CC(=O)[CH+]C(=O)C1=CC=CC=C1.CC(=O)[CH+]C(=O)C1=CC=CC=C1.Cl.[Ti+4]

Isomeric SMILES

CCN(CC)CC[OH2+].CCN(CC)CC[OH2+].CC(=O)[CH+]C(=O)C1=CC=CC=C1.CC(=O)[CH+]C(=O)C1=CC=CC=C1.Cl.[Ti+4]

InChI

InChI=1S/2C10H9O2.2C6H15NO.ClH.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*1-3-7(4-2)5-6-8;;/h2*2-7H,1H3;2*8H,3-6H2,1-2H3;1H;/q2*+1;;;;+4/p+2