4-oxidanylidene-4-(11-oxidanylidene-6H-benzo[c][1]benzothiepin-3-yl)butanoate; propan-2-ylazanium

Systemtic Name: 4-oxidanylidene-4-(11-oxidanylidene-6H-benzo[c][1]benzothiepin-3-yl)butanoate; propan-2-ylazanium Openeye Name: isopropylammonium; 4-oxo-4-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)butanoate CAS Name: 4-oxo-4-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)butanoate; propan-2-ylammonium IUPAC Name: 4-oxo-4-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)butanoate; propan-2-ylazanium Traditional Name: isopropylammonium; 4-keto-4-(11-keto-6H-benzo[c][1]benzothiepin-3-yl)butyrate Formula: C21H23NO4S MolecularWeight: 385.47662

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH3+].C1C2=CC=CC=C2C(=O)C3=C(S1)C=C(C=C3)C(=O)CCC(=O)[O-]

Isomeric SMILES

CC(C)[NH3+].C1C2=CC=CC=C2C(=O)C3=C(S1)C=C(C=C3)C(=O)CCC(=O)[O-]

InChI

InChI=1S/C18H14O4S.C3H9N/c19-15(7-8-17(20)21)11-5-6-14-16(9-11)23-10-12-3-1-2-4-13(12)18(14)22;1-3(2)4/h1-6,9H,7-8,10H2,(H,20,21);3H,4H2,1-2H3