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

Systemtic Name: 3-(1-methylpyrrolidin-2-yl)pyridine; nickel(2+); 2-(phenylcarbonyl)benzoate; trihydrate Openeye Name: nickelous; 2-benzoylbenzoate; 3-(1-methylpyrrolidin-2-yl)pyridine; trihydrate CAS Name: 2-benzoylbenzoate; 3-(1-methyl-2-pyrrolidinyl)pyridine; nickel(2+); trihydrate IUPAC Name: 2-benzoylbenzoate; 3-(1-methylpyrrolidin-2-yl)pyridine; nickel(2+); trihydrate Traditional Name: nickelous; 2-benzoylbenzoate; nicotine; trihydrate Formula: C48H52N4NiO9 MolecularWeight: 887.64128

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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)C2=CC=CC=C2C(=O)[O-].C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)[O-].O.O.O.[Ni+2]

Isomeric SMILES

CN1CCCC1C2=CN=CC=C2.CN1CCCC1C2=CN=CC=C2.C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)[O-].C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)[O-].O.O.O.[Ni+2]

InChI

InChI=1S/2C14H10O3.2C10H14N2.Ni.3H2O/c2*15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;;;;/h2*1-9H,(H,16,17);2*2,4,6,8,10H,3,5,7H2,1H3;;3*1H2/q;;;;+2;;;/p-2