1-[(2S)-2-[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazin-4-ium-1-yl]carbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

Systemtic Name: 1-[(2S)-2-[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazin-4-ium-1-yl]carbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone Openeye Name: 1-[(2S)-2-[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazin-4-ium-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone CAS Name: 1-[(2S)-2-[oxo-[4-[2-(1-pyrrolidin-1-iumyl)ethyl]-1-piperazin-4-iumyl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone IUPAC Name: 1-[(2S)-2-[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazin-4-ium-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone Traditional Name: 1-[(2S)-2-[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazin-4-ium-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone Formula: C21H32N4O3+2 MolecularWeight: 388.50378

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CC(OC2=CC=CC=C21)C(=O)N3CC[NH+](CC3)CC[NH+]4CCCC4

Isomeric SMILES

CC(=O)N1C[C@H](OC2=CC=CC=C21)C(=O)N3CC[NH+](CC3)CC[NH+]4CCCC4

InChI

InChI=1S/C21H30N4O3/c1-17(26)25-16-20(28-19-7-3-2-6-18(19)25)21(27)24-14-12-23(13-15-24)11-10-22-8-4-5-9-22/h2-3,6-7,20H,4-5,8-16H2,1H3/p+2/t20-/m0/s1