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

Systemtic Name: [6-[methyl(3-methylbutyl)amino]pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Openeye Name: [6-[isopentyl(methyl)amino]pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone CAS Name: [6-[methyl(3-methylbutyl)amino]-3-pyridin-1-iumyl]-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methanone IUPAC Name: [6-[methyl(3-methylbutyl)amino]pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Traditional Name: [6-[isoamyl(methyl)amino]pyridin-1-ium-3-yl]-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]methanone Formula: C21H31N6O+ MolecularWeight: 383.51044

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30N6O/c1-17(2)8-13-25(3)19-7-6-18(16-24-19)20(28)26-11-5-12-27(15-14-26)21-22-9-4-10-23-21/h4,6-7,9-10,16-17H,5,8,11-15H2,1-3H3/p+1