1-[[5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium

Systemtic Name: 1-[[5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Openeye Name: 1-[[5-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium CAS Name: 1-[[5-(6-methoxy-2-naphthalenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium IUPAC Name: 1-[[5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Traditional Name: 1-[[5-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Formula: C26H29N4O+ MolecularWeight: 413.53466

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)C=C(C=C2)C3=C(C=NN3)C[NH+]4CCCN(CC4)C5=CC=CC=C5

Isomeric SMILES

COC1=CC2=C(C=C1)C=C(C=C2)C3=C(C=NN3)C[NH+]4CCCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C26H28N4O/c1-31-25-11-10-20-16-22(9-8-21(20)17-25)26-23(18-27-28-26)19-29-12-5-13-30(15-14-29)24-6-3-2-4-7-24/h2-4,6-11,16-18H,5,12-15,19H2,1H3,(H,27,28)/p+1