3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; nickel(2+); phenylcarbonyl benzoate; trihydrate

Systemtic Name: 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; nickel(2+); phenylcarbonyl benzoate; trihydrate Openeye Name: nickelous; benzoyl benzoate; 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; trihydrate CAS Name: benzoic acid benzoyl ester; 3-[(2S)-1-methyl-2-pyrrolidinyl]pyridine; nickel(2+); trihydrate IUPAC Name: benzoyl benzoate; 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; nickel(2+); trihydrate Traditional Name: nickelous; benzoic acid benzoyl ester; 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; trihydrate Formula: C34H44N4NiO6+2 MolecularWeight: 663.42976

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCCC1C2=CN=CC=C2.CN1CCCC1C2=CN=CC=C2.C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2.O.O.O.[Ni+2]

Isomeric SMILES

CN1CCC[C@H]1C2=CN=CC=C2.CN1CCC[C@H]1C2=CN=CC=C2.C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2.O.O.O.[Ni+2]

InChI

InChI=1S/C14H10O3.2C10H14N2.Ni.3H2O/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;;;;/h1-10H;2*2,4,6,8,10H,3,5,7H2,1H3;;3*1H2/q;;;+2;;;/t;2*10-;;;;/m.00..../s1