12-[2-(1-oxidanylpyridin-1-ium-2-yl)ethyl]-1,4,7,10-tetrazacyclotridecane-11,13-dione

Systemtic Name: 12-[2-(1-oxidanylpyridin-1-ium-2-yl)ethyl]-1,4,7,10-tetrazacyclotridecane-11,13-dione Openeye Name: 12-[2-(1-hydroxypyridin-1-ium-2-yl)ethyl]-1,4,7,10-tetrazacyclotridecane-11,13-dione CAS Name: 12-[2-(1-hydroxy-2-pyridin-1-iumyl)ethyl]-1,4,7,10-tetrazacyclotridecane-11,13-dione IUPAC Name: 12-[2-(1-hydroxypyridin-1-ium-2-yl)ethyl]-1,4,7,10-tetrazacyclotridecane-11,13-dione Traditional Name: 12-[2-(1-hydroxypyridin-1-ium-2-yl)ethyl]-1,4,7,10-tetrazacyclotridecane-11,13-quinone Formula: C16H26N5O3+ MolecularWeight: 336.40934

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCNC(=O)C(C(=O)NCCN1)CCC2=CC=CC=[N+]2O

Isomeric SMILES

C1CNCCNC(=O)C(C(=O)NCCN1)CCC2=CC=CC=[N+]2O

InChI

InChI=1S/C16H25N5O3/c22-15-14(5-4-13-3-1-2-12-21(13)24)16(23)20-11-9-18-7-6-17-8-10-19-15/h1-3,12,14,17-18H,4-11H2,(H2-,19,20,22,23,24)/p+1