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

Systemtic Name: [6-(2-methylpropylamino)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Openeye Name: [6-(isobutylamino)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone CAS Name: [6-(2-methylpropylamino)-3-pyridin-1-iumyl]-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methanone IUPAC Name: [6-(2-methylpropylamino)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Traditional Name: [6-(isobutylamino)pyridin-1-ium-3-yl]-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]methanone Formula: C19H27N6O+ MolecularWeight: 355.45728

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNC1=[NH+]C=C(C=C1)C(=O)N2CCCN(CC2)C3=NC=CC=N3

Isomeric SMILES

CC(C)CNC1=[NH+]C=C(C=C1)C(=O)N2CCCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C19H26N6O/c1-15(2)13-22-17-6-5-16(14-23-17)18(26)24-9-4-10-25(12-11-24)19-20-7-3-8-21-19/h3,5-8,14-15H,4,9-13H2,1-2H3,(H,22,23)/p+1