1-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-4-ium

Systemtic Name: 1-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-4-ium Openeye Name: 1-[(3S)-8-methoxychroman-3-yl]-4-(4-pyridylmethyl)-1,4-diazepan-4-ium CAS Name: 1-[(3S)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-4-ium IUPAC Name: 1-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-4-ium Traditional Name: 1-[(3S)-8-methoxychroman-3-yl]-4-(4-pyridylmethyl)-1,4-diazepan-4-ium Formula: C21H28N3O2+ MolecularWeight: 354.46592

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC2=C1OCC(C2)N3CCC[NH+](CC3)CC4=CC=NC=C4

Isomeric SMILES

COC1=CC=CC2=C1OC[C@H](C2)N3CCC[NH+](CC3)CC4=CC=NC=C4

InChI

InChI=1S/C21H27N3O2/c1-25-20-5-2-4-18-14-19(16-26-21(18)20)24-11-3-10-23(12-13-24)15-17-6-8-22-9-7-17/h2,4-9,19H,3,10-16H2,1H3/p+1/t19-/m0/s1