[1-(2-diethylaminoethylamino)-9-oxidanylidene-thioxanthen-4-yl]methyl 3,5-dinitrobenzoate

Systemtic Name: [1-(2-diethylaminoethylamino)-9-oxidanylidene-thioxanthen-4-yl]methyl 3,5-dinitrobenzoate Openeye Name: [1-(2-diethylaminoethylamino)-9-oxo-thioxanthen-4-yl]methyl 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [1-(2-diethylaminoethylamino)-9-oxo-4-thioxanthenyl]methyl ester IUPAC Name: [1-(2-diethylaminoethylamino)-9-oxothioxanthen-4-yl]methyl 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [1-(2-diethylaminoethylamino)-9-keto-thioxanthen-4-yl]methyl ester Formula: C27H26N4O7S MolecularWeight: 550.58294

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCNC1=C2C(=C(C=C1)COC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])SC4=CC=CC=C4C2=O

Isomeric SMILES

CCN(CC)CCNC1=C2C(=C(C=C1)COC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])SC4=CC=CC=C4C2=O

InChI

InChI=1S/C27H26N4O7S/c1-3-29(4-2)12-11-28-22-10-9-17(26-24(22)25(32)21-7-5-6-8-23(21)39-26)16-38-27(33)18-13-19(30(34)35)15-20(14-18)31(36)37/h5-10,13-15,28H,3-4,11-12,16H2,1-2H3