N-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-1-ium-3-yl]methyl]-1,3-benzoxazol-2-amine

Systemtic Name: N-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-1-ium-3-yl]methyl]-1,3-benzoxazol-2-amine Openeye Name: N-[[2-[methyl-[2-(2-pyridyl)ethyl]amino]pyridin-1-ium-3-yl]methyl]-1,3-benzoxazol-2-amine CAS Name: N-[[2-[methyl-[2-(2-pyridinyl)ethyl]amino]-3-pyridin-1-iumyl]methyl]-1,3-benzoxazol-2-amine IUPAC Name: N-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-1-ium-3-yl]methyl]-1,3-benzoxazol-2-amine Traditional Name: [3-[(1,3-benzoxazol-2-ylamino)methyl]pyridin-1-ium-2-yl]-methyl-[2-(2-pyridyl)ethyl]amine Formula: C21H22N5O+ MolecularWeight: 360.43228

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC1=CC=CC=N1)C2=C(C=CC=[NH+]2)CNC3=NC4=CC=CC=C4O3

Isomeric SMILES

CN(CCC1=CC=CC=N1)C2=C(C=CC=[NH+]2)CNC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C21H21N5O/c1-26(14-11-17-8-4-5-12-22-17)20-16(7-6-13-23-20)15-24-21-25-18-9-2-3-10-19(18)27-21/h2-10,12-13H,11,14-15H2,1H3,(H,24,25)/p+1