2-[butyl(pyridin-3-ylcarbonyl)amino]ethyl pyridine-3-carboxylate hydrate

Systemtic Name: 2-[butyl(pyridin-3-ylcarbonyl)amino]ethyl pyridine-3-carboxylate hydrate Openeye Name: 2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate hydrate CAS Name: 3-pyridinecarboxylic acid 2-[butyl-[oxo(3-pyridinyl)methyl]amino]ethyl ester hydrate IUPAC Name: 2-[butyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate hydrate Traditional Name: nicotinic acid 2-[butyl(nicotinoyl)amino]ethyl ester hydrate Formula: C36H44N6O7 MolecularWeight: 672.77056

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN(CCOC(=O)C1=CN=CC=C1)C(=O)C2=CN=CC=C2.CCCCN(CCOC(=O)C1=CN=CC=C1)C(=O)C2=CN=CC=C2.O

Isomeric SMILES

CCCCN(CCOC(=O)C1=CN=CC=C1)C(=O)C2=CN=CC=C2.CCCCN(CCOC(=O)C1=CN=CC=C1)C(=O)C2=CN=CC=C2.O

InChI

InChI=1S/2C18H21N3O3.H2O/c2*1-2-3-10-21(17(22)15-6-4-8-19-13-15)11-12-24-18(23)16-7-5-9-20-14-16;/h2*4-9,13-14H,2-3,10-12H2,1H3;1H2