(E)-but-2-enedioate; 4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propyl-piperidin-1-ium

Systemtic Name: (E)-but-2-enedioate; 4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propyl-piperidin-1-ium Openeye Name: (E)-but-2-enedioate; 4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propyl-piperidin-1-ium CAS Name: (E)-2-butenedioate; 4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium IUPAC Name: (E)-but-2-enedioate; 4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium Traditional Name: 4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propyl-piperidin-1-ium fumarate Formula: C40H62N2O6 MolecularWeight: 666.93008

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1(CC([NH+](CC1C)C)C)C2=CC(=CC=C2)OC.CCCC1(CC([NH+](CC1C)C)C)C2=CC(=CC=C2)OC.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCCC1(CC([NH+](CC1C)C)C)C2=CC(=CC=C2)OC.CCCC1(CC([NH+](CC1C)C)C)C2=CC(=CC=C2)OC.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C18H29NO.C4H4O4/c2*1-6-10-18(12-15(3)19(4)13-14(18)2)16-8-7-9-17(11-16)20-5;5-3(6)1-2-4(7)8/h2*7-9,11,14-15H,6,10,12-13H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+