5-[2-(diphenylmethyl)-1,3-dithian-2-yl]-N,N-diethyl-pent-2-yn-1-amine; ethanedioic acid; hydrate

Systemtic Name: 5-[2-(diphenylmethyl)-1,3-dithian-2-yl]-N,N-diethyl-pent-2-yn-1-amine; ethanedioic acid; hydrate Openeye Name: 5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethyl-pent-2-yn-1-amine; oxalic acid; hydrate CAS Name: 5-[2-(diphenylmethyl)-1,3-dithian-2-yl]-N,N-diethyl-2-pentyn-1-amine; oxalic acid; hydrate IUPAC Name: 5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine; oxalic acid; hydrate Traditional Name: 5-(2-benzhydryl-1,3-dithian-2-yl)pent-2-ynyl-diethyl-amine; oxalic acid; hydrate Formula: C28H37NO5S2 MolecularWeight: 531.72708

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC#CCCC1(SCCCS1)C(C2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O.O

Isomeric SMILES

CCN(CC)CC#CCCC1(SCCCS1)C(C2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O.O

InChI

InChI=1S/C26H33NS2.C2H2O4.H2O/c1-3-27(4-2)20-13-7-12-19-26(28-21-14-22-29-26)25(23-15-8-5-9-16-23)24-17-10-6-11-18-24;3-1(4)2(5)6;/h5-6,8-11,15-18,25H,3-4,12,14,19-22H2,1-2H3;(H,3,4)(H,5,6);1H2