3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzenecarbonitrile

Systemtic Name: 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzenecarbonitrile Openeye Name: 3-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile CAS Name: 3-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]benzonitrile IUPAC Name: 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile Traditional Name: 3-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile Formula: C21H22N3O2+ MolecularWeight: 348.41828

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=O)C4=CC=CC(=C4)C#N

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=O)C4=CC=CC(=C4)C#N

InChI

InChI=1S/C21H21N3O2/c22-14-16-2-1-3-19(12-16)21(25)24-9-7-23(8-10-24)15-17-4-5-20-18(13-17)6-11-26-20/h1-5,12-13H,6-11,15H2/p+1