2-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-oxidanyl-piperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one

Systemtic Name: 2-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-oxidanyl-piperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one Openeye Name: 2-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-hydroxy-piperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one CAS Name: 2-[[(3R,4R)-4-(1-azepan-1-iumyl)-3-hydroxy-1-piperidin-1-iumyl]methyl]-1H-quinolin-4-one IUPAC Name: 2-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-hydroxypiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one Traditional Name: 2-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-hydroxy-piperidin-1-ium-1-yl]methyl]-4-quinolone Formula: C21H31N3O2+2 MolecularWeight: 357.48974

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)C2CC[NH+](CC2O)CC3=CC(=O)C4=CC=CC=C4N3

Isomeric SMILES

C1CCC[NH+](CC1)[C@@H]2CC[NH+](C[C@H]2O)CC3=CC(=O)C4=CC=CC=C4N3

InChI

InChI=1S/C21H29N3O2/c25-20-13-16(22-18-8-4-3-7-17(18)20)14-23-12-9-19(21(26)15-23)24-10-5-1-2-6-11-24/h3-4,7-8,13,19,21,26H,1-2,5-6,9-12,14-15H2,(H,22,25)/p+2/t19-,21-/m1/s1