N-[3-(azepan-1-ium-1-yl)propyl]-3-(4-ethoxyphenyl)-4-oxidanylidene-phthalazine-1-carboxamide

Systemtic Name: N-[3-(azepan-1-ium-1-yl)propyl]-3-(4-ethoxyphenyl)-4-oxidanylidene-phthalazine-1-carboxamide Openeye Name: N-[3-(azepan-1-ium-1-yl)propyl]-3-(4-ethoxyphenyl)-4-oxo-phthalazine-1-carboxamide CAS Name: N-[3-(1-azepan-1-iumyl)propyl]-3-(4-ethoxyphenyl)-4-oxo-1-phthalazinecarboxamide IUPAC Name: N-[3-(azepan-1-ium-1-yl)propyl]-3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide Traditional Name: N-[3-(azepan-1-ium-1-yl)propyl]-4-keto-3-p-phenetyl-phthalazine-1-carboxamide Formula: C26H33N4O3+ MolecularWeight: 449.56522

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)NCCC[NH+]4CCCCCC4

Isomeric SMILES

CCOC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)NCCC[NH+]4CCCCCC4

InChI

InChI=1S/C26H32N4O3/c1-2-33-21-14-12-20(13-15-21)30-26(32)23-11-6-5-10-22(23)24(28-30)25(31)27-16-9-19-29-17-7-3-4-8-18-29/h5-6,10-15H,2-4,7-9,16-19H2,1H3,(H,27,31)/p+1