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

Systemtic Name: 4-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepan-4-ium-1-carbaldehyde Openeye Name: 4-[(3S)-8-methoxychroman-3-yl]-1,4-diazepan-4-ium-1-carbaldehyde CAS Name: 4-[(3S)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl]-1,4-diazepan-4-ium-1-carboxaldehyde IUPAC Name: 4-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepan-4-ium-1-carbaldehyde Traditional Name: 4-[(3S)-8-methoxychroman-3-yl]-1,4-diazepan-4-ium-1-carbaldehyde Formula: C16H23N2O3+ MolecularWeight: 291.36542

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC2=C1OCC(C2)[NH+]3CCCN(CC3)C=O

Isomeric SMILES

COC1=CC=CC2=C1OC[C@H](C2)[NH+]3CCCN(CC3)C=O

InChI

InChI=1S/C16H22N2O3/c1-20-15-5-2-4-13-10-14(11-21-16(13)15)18-7-3-6-17(12-19)8-9-18/h2,4-5,12,14H,3,6-11H2,1H3/p+1/t14-/m0/s1