5-(azepan-1-yl)-1-ethyl-4,5,6,7-tetrahydrobenzimidazole; (E)-but-2-enedioate

Systemtic Name: 5-(azepan-1-yl)-1-ethyl-4,5,6,7-tetrahydrobenzimidazole; (E)-but-2-enedioate Openeye Name: 5-(azepan-1-yl)-1-ethyl-4,5,6,7-tetrahydrobenzimidazole; (E)-but-2-enedioate CAS Name: 5-(1-azepanyl)-1-ethyl-4,5,6,7-tetrahydrobenzimidazole; (E)-2-butenedioate IUPAC Name: 5-(azepan-1-yl)-1-ethyl-4,5,6,7-tetrahydrobenzimidazole; (E)-but-2-enedioate Traditional Name: 5-(azepan-1-yl)-1-ethyl-4,5,6,7-tetrahydrobenzimidazole trifumarate Formula: C27H31N3O12-6 MolecularWeight: 589.54794

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1CCC(C2)N3CCCCCC3.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)N3CCCCCC3.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/C15H25N3.3C4H4O4/c1-2-17-12-16-14-11-13(7-8-15(14)17)18-9-5-3-4-6-10-18;3*5-3(6)1-2-4(7)8/h12-13H,2-11H2,1H3;3*1-2H,(H,5,6)(H,7,8)/p-6/b;3*2-1+