(phenylmethyl) N-[(2S,3S)-3-methyl-1-oxidanylidene-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]carbamate

Systemtic Name: (phenylmethyl) N-[(2S,3S)-3-methyl-1-oxidanylidene-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]carbamate Openeye Name: benzyl N-[(1S,2S)-2-methyl-1-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)butyl]carbamate CAS Name: N-[(2S,3S)-3-methyl-1-oxo-1-[4-(4-pyridin-1-iumyl)-1-piperazinyl]pentan-2-yl]carbamic acid (phenylmethyl) ester IUPAC Name: benzyl N-[(2S,3S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]carbamate Traditional Name: N-[(1S,2S)-2-methyl-1-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)butyl]carbamic acid benzyl ester Formula: C23H31N4O3+ MolecularWeight: 411.51724

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCN(CC1)C2=CC=[NH+]C=C2)NC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)C2=CC=[NH+]C=C2)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C23H30N4O3/c1-3-18(2)21(25-23(29)30-17-19-7-5-4-6-8-19)22(28)27-15-13-26(14-16-27)20-9-11-24-12-10-20/h4-12,18,21H,3,13-17H2,1-2H3,(H,25,29)/p+1/t18-,21-/m0/s1