6-(2-azaniumylethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enyl-azaniumyl]methyl]phenyl]pyrimidin-4-olate

Systemtic Name: 6-(2-azaniumylethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enyl-azaniumyl]methyl]phenyl]pyrimidin-4-olate Openeye Name: 2-[3-[[allyl-[(4-fluorophenyl)methyl]ammonio]methyl]phenyl]-6-(2-azaniumylethyl)pyrimidin-4-olate CAS Name: 6-(2-ammonioethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylammonio]methyl]phenyl]-4-pyrimidinolate IUPAC Name: 6-(2-azaniumylethyl)-2-[3-[[(4-fluorophenyl)methyl-prop-2-enylazaniumyl]methyl]phenyl]pyrimidin-4-olate Traditional Name: 2-[3-[[allyl-(4-fluorobenzyl)ammonio]methyl]phenyl]-6-(2-ammonioethyl)pyrimidin-4-olate Formula: C23H26FN4O+ MolecularWeight: 393.477143

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Descriptors Computed from Structure

Canonical SMILES:

C=CC[NH+](CC1=CC=C(C=C1)F)CC2=CC=CC(=C2)C3=NC(=CC(=N3)[O-])CC[NH3+]

Isomeric SMILES

C=CC[NH+](CC1=CC=C(C=C1)F)CC2=CC=CC(=C2)C3=NC(=CC(=N3)[O-])CC[NH3+]

InChI

InChI=1S/C23H25FN4O/c1-2-12-28(15-17-6-8-20(24)9-7-17)16-18-4-3-5-19(13-18)23-26-21(10-11-25)14-22(29)27-23/h2-9,13-14H,1,10-12,15-16,25H2,(H,26,27,29)/p+1