4-[2-methyl-4-(3-oxidanidylpyrimidin-3-ium-4-yl)-3-oxidanyl-butan-2-yl]oxybenzenecarbonitrile

Systemtic Name: 4-[2-methyl-4-(3-oxidanidylpyrimidin-3-ium-4-yl)-3-oxidanyl-butan-2-yl]oxybenzenecarbonitrile Openeye Name: 4-[2-hydroxy-1,1-dimethyl-3-(3-oxidopyrimidin-3-ium-4-yl)propoxy]benzonitrile CAS Name: 4-[3-hydroxy-2-methyl-4-(3-oxido-4-pyrimidin-3-iumyl)butan-2-yl]oxybenzonitrile IUPAC Name: 4-[3-hydroxy-2-methyl-4-(3-oxidopyrimidin-3-ium-4-yl)butan-2-yl]oxybenzonitrile Traditional Name: 4-[2-hydroxy-1,1-dimethyl-3-(3-oxidopyrimidin-3-ium-4-yl)propoxy]benzonitrile Formula: C16H17N3O3 MolecularWeight: 299.32448

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(CC1=[N+](C=NC=C1)[O-])O)OC2=CC=C(C=C2)C#N

Isomeric SMILES

CC(C)(C(CC1=[N+](C=NC=C1)[O-])O)OC2=CC=C(C=C2)C#N

InChI

InChI=1S/C16H17N3O3/c1-16(2,22-14-5-3-12(10-17)4-6-14)15(20)9-13-7-8-18-11-19(13)21/h3-8,11,15,20H,9H2,1-2H3