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

Systemtic Name: [6-[methyl-(phenylmethyl)amino]pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Openeye Name: [6-[benzyl(methyl)amino]pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone CAS Name: [6-[methyl-(phenylmethyl)amino]-3-pyridin-1-iumyl]-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methanone IUPAC Name: [6-[benzyl(methyl)amino]pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Traditional Name: [6-[benzyl(methyl)amino]pyridin-1-ium-3-yl]-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]methanone Formula: C23H27N6O+ MolecularWeight: 403.50008

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=CC=C1)C2=[NH+]C=C(C=C2)C(=O)N3CCCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CN(CC1=CC=CC=C1)C2=[NH+]C=C(C=C2)C(=O)N3CCCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C23H26N6O/c1-27(18-19-7-3-2-4-8-19)21-10-9-20(17-26-21)22(30)28-13-6-14-29(16-15-28)23-24-11-5-12-25-23/h2-5,7-12,17H,6,13-16,18H2,1H3/p+1