ethyl 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-1-ium-3-yl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-1-ium-3-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-1-ium-3-yl]piperazine-1-carboxylate CAS Name: 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidin-1-iumyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-1-ium-3-yl]piperazine-1-carboxylate Traditional Name: 4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-1-ium-3-yl]piperazine-1-carboxylic acid ethyl ester Formula: C21H32N3O4+ MolecularWeight: 390.49648

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2CCC[NH+](C2)CC3=CC4=C(C=C3)OCCO4

Isomeric SMILES

CCOC(=O)N1CCN(CC1)[C@H]2CCC[NH+](C2)CC3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C21H31N3O4/c1-2-26-21(25)24-10-8-23(9-11-24)18-4-3-7-22(16-18)15-17-5-6-19-20(14-17)28-13-12-27-19/h5-6,14,18H,2-4,7-13,15-16H2,1H3/p+1/t18-/m0/s1