2-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-thiophen-2-yl-phthalazin-1-one

Systemtic Name: 2-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-thiophen-2-yl-phthalazin-1-one Openeye Name: 2-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-(2-thienyl)phthalazin-1-one CAS Name: 2-[[4-(2-ethoxyphenyl)-1-piperazin-1-iumyl]methyl]-4-thiophen-2-yl-1-phthalazinone IUPAC Name: 2-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-thiophen-2-ylphthalazin-1-one Traditional Name: 2-[(4-o-phenetylpiperazin-1-ium-1-yl)methyl]-4-(2-thienyl)phthalazin-1-one Formula: C25H27N4O2S+ MolecularWeight: 447.57248

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C(=N3)C5=CC=CS5

Isomeric SMILES

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C(=N3)C5=CC=CS5

InChI

InChI=1S/C25H26N4O2S/c1-2-31-22-11-6-5-10-21(22)28-15-13-27(14-16-28)18-29-25(30)20-9-4-3-8-19(20)24(26-29)23-12-7-17-32-23/h3-12,17H,2,13-16,18H2,1H3/p+1