2,2-dimethylpropanoate; 4-piperazin-4-ium-1-ylbenzenecarbonitrile

Systemtic Name: 2,2-dimethylpropanoate; 4-piperazin-4-ium-1-ylbenzenecarbonitrile Openeye Name: 2,2-dimethylpropanoate; 4-piperazin-4-ium-1-ylbenzonitrile CAS Name: 2,2-dimethylpropanoate; 4-(1-piperazin-4-iumyl)benzonitrile IUPAC Name: 2,2-dimethylpropanoate; 4-piperazin-4-ium-1-ylbenzonitrile Traditional Name: 2,2-dimethylpropionate; 4-piperazin-4-ium-1-ylbenzonitrile Formula: C16H23N3O2 MolecularWeight: 289.37272

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)[O-].C1CN(CC[NH2+]1)C2=CC=C(C=C2)C#N

Isomeric SMILES

CC(C)(C)C(=O)[O-].C1CN(CC[NH2+]1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C11H13N3.C5H10O2/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14;1-5(2,3)4(6)7/h1-4,13H,5-8H2;1-3H3,(H,6,7)