1-pyrimidin-2-yl-4-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-4-ium

Systemtic Name: 1-pyrimidin-2-yl-4-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-4-ium Openeye Name: 1-pyrimidin-2-yl-4-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-4-ium CAS Name: 1-(2-pyrimidinyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-4-ium IUPAC Name: 1-pyrimidin-2-yl-4-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-4-ium Traditional Name: 1-(2-pyrimidyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-4-ium Formula: C22H29N6O3+ MolecularWeight: 425.50406

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C2=C(C=NN2)C[NH+]3CCCN(CC3)C4=NC=CC=N4

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C2=C(C=NN2)C[NH+]3CCCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C22H28N6O3/c1-29-18-12-16(13-19(30-2)21(18)31-3)20-17(14-25-26-20)15-27-8-5-9-28(11-10-27)22-23-6-4-7-24-22/h4,6-7,12-14H,5,8-11,15H2,1-3H3,(H,25,26)/p+1