1-(2-hydroxyethyl)-4-methyl-6-oxidanyl-2-oxidanylidene-5-[[4-(phenylmethyl)piperazine-1,4-diium-1-yl]methyl]pyridine-3-carbonitrile

Systemtic Name: 1-(2-hydroxyethyl)-4-methyl-6-oxidanyl-2-oxidanylidene-5-[[4-(phenylmethyl)piperazine-1,4-diium-1-yl]methyl]pyridine-3-carbonitrile Openeye Name: 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-pyridine-3-carbonitrile CAS Name: 6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-[[4-(phenylmethyl)-1-piperazine-1,4-diiumyl]methyl]-3-pyridinecarbonitrile IUPAC Name: 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile Traditional Name: 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-2-keto-4-methyl-nicotinonitrile Formula: C21H28N4O3+2 MolecularWeight: 384.47202

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(C(=C1C[NH+]2CC[NH+](CC2)CC3=CC=CC=C3)O)CCO)C#N

Isomeric SMILES

CC1=C(C(=O)N(C(=C1C[NH+]2CC[NH+](CC2)CC3=CC=CC=C3)O)CCO)C#N

InChI

InChI=1S/C21H26N4O3/c1-16-18(13-22)20(27)25(11-12-26)21(28)19(16)15-24-9-7-23(8-10-24)14-17-5-3-2-4-6-17/h2-6,26,28H,7-12,14-15H2,1H3/p+2