(E)-but-2-enedioate; N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine

Systemtic Name: (E)-but-2-enedioate; N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine Openeye Name: (E)-but-2-enedioate; N,N-dimethyl-N'-(2-pyridyl)-N'-(2-thienylmethyl)ethane-1,2-diamine CAS Name: (E)-2-butenedioate; N,N-dimethyl-N'-(2-pyridinyl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine IUPAC Name: (E)-but-2-enedioate; N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine Traditional Name: dimethyl-[2-[2-pyridyl(2-thenyl)amino]ethyl]amine trifumarate Formula: C40H44N6O12S2-6 MolecularWeight: 864.94036

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2.CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CN(CCN(C1=CC=CC=N1)CC2=CC=CS2)C.CN(CCN(C1=CC=CC=N1)CC2=CC=CS2)C.C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C14H19N3S.3C4H4O4/c2*1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;3*5-3(6)1-2-4(7)8/h2*3-8,11H,9-10,12H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/p-6/b;;3*2-1+