3-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]chromen-4-one

Systemtic Name: 3-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]chromen-4-one Openeye Name: 3-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]chromen-4-one CAS Name: 3-[[(3S)-3-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-iumyl]methyl]-1-benzopyran-4-one IUPAC Name: 3-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]chromen-4-one Traditional Name: 3-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]chromone Formula: C22H23N2O4+ MolecularWeight: 379.42902

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=COC3=CC=CC=C3C2=O)NC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=COC3=CC=CC=C3C2=O)NC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H22N2O4/c25-22-15(13-26-19-6-2-1-5-18(19)22)11-24-9-3-4-17(12-24)23-16-7-8-20-21(10-16)28-14-27-20/h1-2,5-8,10,13,17,23H,3-4,9,11-12,14H2/p+1/t17-/m0/s1