[4-(4-oxidanylidene-8-phenyl-chromen-2-yl)morpholin-4-ium-4-yl]methyl 2-(4-isothiocyanatophenyl)ethanoate

Systemtic Name: [4-(4-oxidanylidene-8-phenyl-chromen-2-yl)morpholin-4-ium-4-yl]methyl 2-(4-isothiocyanatophenyl)ethanoate Openeye Name: [4-(4-oxo-8-phenyl-chromen-2-yl)morpholin-4-ium-4-yl]methyl 2-(4-isothiocyanatophenyl)acetate CAS Name: 2-(4-isothiocyanatophenyl)acetic acid [4-(4-oxo-8-phenyl-1-benzopyran-2-yl)-4-morpholin-4-iumyl]methyl ester IUPAC Name: [4-(4-oxo-8-phenylchromen-2-yl)morpholin-4-ium-4-yl]methyl 2-(4-isothiocyanatophenyl)acetate Traditional Name: 2-(4-isothiocyanatophenyl)acetic acid [4-(4-keto-8-phenyl-chromen-2-yl)morpholin-4-ium-4-yl]methyl ester Formula: C29H25N2O5S+ MolecularWeight: 513.5842

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[N+]1(COC(=O)CC2=CC=C(C=C2)N=C=S)C3=CC(=O)C4=C(O3)C(=CC=C4)C5=CC=CC=C5

Isomeric SMILES

C1COCC[N+]1(COC(=O)CC2=CC=C(C=C2)N=C=S)C3=CC(=O)C4=C(O3)C(=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C29H25N2O5S/c32-26-18-27(36-29-24(7-4-8-25(26)29)22-5-2-1-3-6-22)31(13-15-34-16-14-31)20-35-28(33)17-21-9-11-23(12-10-21)30-19-37/h1-12,18H,13-17,20H2/q+1