O3,O5-didodecyl O4-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate

Systemtic Name: O3,O5-didodecyl O4-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate Openeye Name: O3,O5-didodecyl O4-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate CAS Name: 2,6-bis(1-pyridin-1-iumylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylic acid O3,O5-didodecyl ester O4-ethyl ester IUPAC Name: 3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate Traditional Name: 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylic acid O4-ethyl ester O3,O5-dilauryl ester Formula: C46H71N3O6+2 MolecularWeight: 762.07244

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC(=O)C1=C(NC(=C(C1C(=O)OCC)C(=O)OCCCCCCCCCCCC)C[N+]2=CC=CC=C2)C[N+]3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCOC(=O)C1=C(NC(=C(C1C(=O)OCC)C(=O)OCCCCCCCCCCCC)C[N+]2=CC=CC=C2)C[N+]3=CC=CC=C3

InChI

InChI=1S/C46H70N3O6/c1-4-7-9-11-13-15-17-19-21-29-35-54-44(50)41-39(37-48-31-25-23-26-32-48)47-40(38-49-33-27-24-28-34-49)42(43(41)46(52)53-6-3)45(51)55-36-30-22-20-18-16-14-12-10-8-5-2/h23-28,31-34,43H,4-22,29-30,35-38H2,1-3H3/q+1/p+1