3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethyl-propan-1-amine; ethanedioate; hydrate

Systemtic Name: 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethyl-propan-1-amine; ethanedioate; hydrate Openeye Name: 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethyl-propan-1-amine; oxalate; hydrate CAS Name: 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethyl-1-propanamine; oxalate; hydrate IUPAC Name: 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine; oxalate; hydrate Traditional Name: 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)propyl-dimethyl-amine; oxalate; hydrate Formula: C40H44N2O11S2-4 MolecularWeight: 792.91416

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCCC1C2=CC=CC=C2OC3=CC=CC=C3S1.CN(C)CCCC1C2=CC=CC=C2OC3=CC=CC=C3S1.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].O

Isomeric SMILES

CN(C)CCCC1C2=CC=CC=C2OC3=CC=CC=C3S1.CN(C)CCCC1C2=CC=CC=C2OC3=CC=CC=C3S1.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].O

InChI

InChI=1S/2C18H21NOS.2C2H2O4.H2O/c2*1-19(2)13-7-12-17-14-8-3-4-9-15(14)20-16-10-5-6-11-18(16)21-17;2*3-1(4)2(5)6;/h2*3-6,8-11,17H,7,12-13H2,1-2H3;2*(H,3,4)(H,5,6);1H2/p-4