[(3S)-3-ethyl-4-propan-2-yl-piperazin-4-ium-1-yl]-[6-[(phenylmethyl)amino]pyridin-3-yl]methanone

Systemtic Name: [(3S)-3-ethyl-4-propan-2-yl-piperazin-4-ium-1-yl]-[6-[(phenylmethyl)amino]pyridin-3-yl]methanone Openeye Name: [6-(benzylamino)-3-pyridyl]-[(3S)-3-ethyl-4-isopropyl-piperazin-4-ium-1-yl]methanone CAS Name: [(3S)-3-ethyl-4-propan-2-yl-1-piperazin-4-iumyl]-[6-[(phenylmethyl)amino]-3-pyridinyl]methanone IUPAC Name: [6-(benzylamino)pyridin-3-yl]-[(3S)-3-ethyl-4-propan-2-ylpiperazin-4-ium-1-yl]methanone Traditional Name: [6-(benzylamino)-3-pyridyl]-[(3S)-3-ethyl-4-isopropyl-piperazin-4-ium-1-yl]methanone Formula: C22H31N4O+ MolecularWeight: 367.50774

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CN(CC[NH+]1C(C)C)C(=O)C2=CN=C(C=C2)NCC3=CC=CC=C3

Isomeric SMILES

CC[C@H]1CN(CC[NH+]1C(C)C)C(=O)C2=CN=C(C=C2)NCC3=CC=CC=C3

InChI

InChI=1S/C22H30N4O/c1-4-20-16-25(12-13-26(20)17(2)3)22(27)19-10-11-21(24-15-19)23-14-18-8-6-5-7-9-18/h5-11,15,17,20H,4,12-14,16H2,1-3H3,(H,23,24)/p+1/t20-/m0/s1