4-[[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-(4-methoxy-2-pyrimidinyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C18H22N5O+ MolecularWeight: 324.40018

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Descriptors Computed from Structure

Canonical SMILES:

COC1=NC(=NC=C1)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

COC1=NC(=NC=C1)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C18H21N5O/c1-24-17-7-8-20-18(21-17)23-10-2-9-22(11-12-23)14-16-5-3-15(13-19)4-6-16/h3-8H,2,9-12,14H2,1H3/p+1