N-[2-(azepan-1-ium-1-yl)ethyl]-4-(4-methylphenyl)-1-oxidanylidene-isochromene-3-carboxamide

Systemtic Name: N-[2-(azepan-1-ium-1-yl)ethyl]-4-(4-methylphenyl)-1-oxidanylidene-isochromene-3-carboxamide Openeye Name: N-[2-(azepan-1-ium-1-yl)ethyl]-1-oxo-4-(p-tolyl)isochromene-3-carboxamide CAS Name: N-[2-(1-azepan-1-iumyl)ethyl]-4-(4-methylphenyl)-1-oxo-2-benzopyran-3-carboxamide IUPAC Name: N-[2-(azepan-1-ium-1-yl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide Traditional Name: N-[2-(azepan-1-ium-1-yl)ethyl]-1-keto-4-(p-tolyl)isochromene-3-carboxamide Formula: C25H29N2O3+ MolecularWeight: 405.50936

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C(OC(=O)C3=CC=CC=C32)C(=O)NCC[NH+]4CCCCCC4

Isomeric SMILES

CC1=CC=C(C=C1)C2=C(OC(=O)C3=CC=CC=C32)C(=O)NCC[NH+]4CCCCCC4

InChI

InChI=1S/C25H28N2O3/c1-18-10-12-19(13-11-18)22-20-8-4-5-9-21(20)25(29)30-23(22)24(28)26-14-17-27-15-6-2-3-7-16-27/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,26,28)/p+1