(E)-but-2-enedioate; (7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-methoxyphenyl)methanone

Systemtic Name: (E)-but-2-enedioate; (7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-methoxyphenyl)methanone Openeye Name: (E)-but-2-enedioate; (7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-methoxyphenyl)methanone CAS Name: (E)-2-butenedioate; (7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-methoxyphenyl)methanone IUPAC Name: (E)-but-2-enedioate; (7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-methoxyphenyl)methanone Traditional Name: (7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-methoxyphenyl)methanone pentafumarate Formula: C96H122N8O28-10 MolecularWeight: 1836.03268

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)OC.CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)OC.CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)OC.CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)OC.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

CCCCN1CC2CN(CC(C1)C2)C(=O)C3=CC=C(C=C3)OC.CCCCN1CC2CN(CC(C1)C2)C(=O)C3=CC=C(C=C3)OC.CCCCN1CC2CN(CC(C1)C2)C(=O)C3=CC=C(C=C3)OC.CCCCN1CC2CN(CC(C1)C2)C(=O)C3=CC=C(C=C3)OC.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/4C19H28N2O2.5C4H4O4/c4*1-3-4-9-20-11-15-10-16(12-20)14-21(13-15)19(22)17-5-7-18(23-2)8-6-17;5*5-3(6)1-2-4(7)8/h4*5-8,15-16H,3-4,9-14H2,1-2H3;5*1-2H,(H,5,6)(H,7,8)/p-10/b;;;;5*2-1+