(E)-but-2-enedioic acid; 1-ethyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydrobenzimidazole

Systemtic Name: (E)-but-2-enedioic acid; 1-ethyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydrobenzimidazole Openeye Name: 1-ethyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydrobenzimidazole; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-ethyl-5-(1-pyrrolidinyl)-4,5,6,7-tetrahydrobenzimidazole IUPAC Name: (E)-but-2-enedioic acid; 1-ethyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydrobenzimidazole Traditional Name: 1-ethyl-5-pyrrolidino-4,5,6,7-tetrahydrobenzimidazole; fumaric acid Formula: C46H62N6O20 MolecularWeight: 1019.01268

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1CCC(C2)N3CCCC3.CCN1C=NC2=C1CCC(C2)N3CCCC3.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCN1C2=C(N=C1)CC(CC2)N3CCCC3.CCN1C2=C(N=C1)CC(CC2)N3CCCC3.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.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/2C13H21N3.5C4H4O4/c2*1-2-15-10-14-12-9-11(5-6-13(12)15)16-7-3-4-8-16;5*5-3(6)1-2-4(7)8/h2*10-11H,2-9H2,1H3;5*1-2H,(H,5,6)(H,7,8)/b;;5*2-1+