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

Systemtic Name: [4-(4-oxidanylidene-8-phenyl-chromen-2-yl)morpholin-4-ium-4-yl]methyl 4-isothiocyanatobenzoate Openeye Name: [4-(4-oxo-8-phenyl-chromen-2-yl)morpholin-4-ium-4-yl]methyl 4-isothiocyanatobenzoate CAS Name: 4-isothiocyanatobenzoic 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 4-isothiocyanatobenzoate Traditional Name: 4-isothiocyanatobenzoic acid [4-(4-keto-8-phenyl-chromen-2-yl)morpholin-4-ium-4-yl]methyl ester Formula: C28H23N2O5S+ MolecularWeight: 499.55762

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C28H23N2O5S/c31-25-17-26(35-27-23(7-4-8-24(25)27)20-5-2-1-3-6-20)30(13-15-33-16-14-30)19-34-28(32)21-9-11-22(12-10-21)29-18-36/h1-12,17H,13-16,19H2/q+1