ethanedioate; 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one; hydrate

Systemtic Name: ethanedioate; 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one; hydrate Openeye Name: 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one; oxalate; hydrate CAS Name: 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one; oxalate; hydrate IUPAC Name: 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one; oxalate; hydrate Traditional Name: 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one; oxalate; hydrate Formula: C38H40N2O9S2-2 MolecularWeight: 732.8622

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Descriptors Computed from Structure

Canonical SMILES:

CNCCCOC1=CC=CC2=C1SC3=CC=CC=C3CC2=O.CNCCCOC1=CC=CC2=C1SC3=CC=CC=C3CC2=O.C(=O)(C(=O)[O-])[O-].O

Isomeric SMILES

CNCCCOC1=CC=CC2=C1SC3=CC=CC=C3CC2=O.CNCCCOC1=CC=CC2=C1SC3=CC=CC=C3CC2=O.C(=O)(C(=O)[O-])[O-].O

InChI

InChI=1S/2C18H19NO2S.C2H2O4.H2O/c2*1-19-10-5-11-21-16-8-4-7-14-15(20)12-13-6-2-3-9-17(13)22-18(14)16;3-1(4)2(5)6;/h2*2-4,6-9,19H,5,10-12H2,1H3;(H,3,4)(H,5,6);1H2/p-2