ethyl 4-[(3S)-1-[(6-chloranyl-2H-chromen-3-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-[(6-chloranyl-2H-chromen-3-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate CAS Name: 4-[(3S)-1-[(6-chloro-2H-1-benzopyran-3-yl)methyl]-3-piperidin-1-iumyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Traditional Name: 4-[(3S)-1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylic acid ethyl ester Formula: C22H31ClN3O3+ MolecularWeight: 420.95284

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2CCC[NH+](C2)CC3=CC4=C(C=CC(=C4)Cl)OC3

Isomeric SMILES

CCOC(=O)N1CCN(CC1)[C@H]2CCC[NH+](C2)CC3=CC4=C(C=CC(=C4)Cl)OC3

InChI

InChI=1S/C22H30ClN3O3/c1-2-28-22(27)26-10-8-25(9-11-26)20-4-3-7-24(15-20)14-17-12-18-13-19(23)5-6-21(18)29-16-17/h5-6,12-13,20H,2-4,7-11,14-16H2,1H3/p+1/t20-/m0/s1