[6-(3-oxidanylpropylamino)pyridin-1-ium-3-yl]-[(4S)-4-phenylazepan-1-yl]methanone

Systemtic Name: [6-(3-oxidanylpropylamino)pyridin-1-ium-3-yl]-[(4S)-4-phenylazepan-1-yl]methanone Openeye Name: [6-(3-hydroxypropylamino)pyridin-1-ium-3-yl]-[(4S)-4-phenylazepan-1-yl]methanone CAS Name: [6-(3-hydroxypropylamino)-3-pyridin-1-iumyl]-[(4S)-4-phenyl-1-azepanyl]methanone IUPAC Name: [6-(3-hydroxypropylamino)pyridin-1-ium-3-yl]-[(4S)-4-phenylazepan-1-yl]methanone Traditional Name: [6-(3-hydroxypropylamino)pyridin-1-ium-3-yl]-[(4S)-4-phenylazepan-1-yl]methanone Formula: C21H28N3O2+ MolecularWeight: 354.46592

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCN(C1)C(=O)C2=C[NH+]=C(C=C2)NCCCO)C3=CC=CC=C3

Isomeric SMILES

C1C[C@@H](CCN(C1)C(=O)C2=C[NH+]=C(C=C2)NCCCO)C3=CC=CC=C3

InChI

InChI=1S/C21H27N3O2/c25-15-5-12-22-20-10-9-19(16-23-20)21(26)24-13-4-8-18(11-14-24)17-6-2-1-3-7-17/h1-3,6-7,9-10,16,18,25H,4-5,8,11-15H2,(H,22,23)/p+1/t18-/m0/s1