2-[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]carbonyl]piperazin-1-yl]-4,6-dimethyl-pyridin-1-ium-3-carbonitrile

Systemtic Name: 2-[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]carbonyl]piperazin-1-yl]-4,6-dimethyl-pyridin-1-ium-3-carbonitrile Openeye Name: 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4,6-dimethyl-pyridin-1-ium-3-carbonitrile CAS Name: 2-[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-oxomethyl]-1-piperazinyl]-4,6-dimethyl-3-pyridin-1-iumcarbonitrile IUPAC Name: 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4,6-dimethylpyridin-1-ium-3-carbonitrile Traditional Name: 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxin-3-carbonyl]piperazino]-4,6-dimethyl-pyridin-1-ium-3-carbonitrile Formula: C21H23N4O3+ MolecularWeight: 379.43232

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[NH+]C(=C1C#N)N2CCN(CC2)C(=O)C3COC4=CC=CC=C4O3)C

Isomeric SMILES

CC1=CC(=[NH+]C(=C1C#N)N2CCN(CC2)C(=O)[C@H]3COC4=CC=CC=C4O3)C

InChI

InChI=1S/C21H22N4O3/c1-14-11-15(2)23-20(16(14)12-22)24-7-9-25(10-8-24)21(26)19-13-27-17-5-3-4-6-18(17)28-19/h3-6,11,19H,7-10,13H2,1-2H3/p+1/t19-/m1/s1