[6-(pyridin-2-ylmethylamino)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

Systemtic Name: [6-(pyridin-2-ylmethylamino)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Openeye Name: [6-(2-pyridylmethylamino)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone CAS Name: [6-(2-pyridinylmethylamino)-3-pyridin-1-iumyl]-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methanone IUPAC Name: [6-(pyridin-2-ylmethylamino)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Traditional Name: [6-(2-pyridylmethylamino)pyridin-1-ium-3-yl]-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]methanone Formula: C21H24N7O+ MolecularWeight: 390.46156

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=C[NH+]=C(C=C2)NCC3=CC=CC=N3)C4=NC=CC=N4

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=C[NH+]=C(C=C2)NCC3=CC=CC=N3)C4=NC=CC=N4

InChI

InChI=1S/C21H23N7O/c29-20(27-11-4-12-28(14-13-27)21-23-9-3-10-24-21)17-6-7-19(25-15-17)26-16-18-5-1-2-8-22-18/h1-3,5-10,15H,4,11-14,16H2,(H,25,26)/p+1