4-[4-[1-(8-azanyloctyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl cyclopenta-1,4-diene-1-carboxylate

Systemtic Name: 4-[4-[1-(8-azanyloctyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl cyclopenta-1,4-diene-1-carboxylate Openeye Name: 4-[4-[1-(8-aminooctyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl cyclopenta-1,4-diene-1-carboxylate CAS Name: 1-cyclopenta-1,4-dienecarboxylic acid 4-[4-[1-(8-aminooctyl)-4-pyridin-1-iumyl]-1-pyridin-1-iumyl]butyl ester IUPAC Name: 4-[4-[1-(8-aminooctyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl cyclopenta-1,4-diene-1-carboxylate Traditional Name: cyclopenta-1,4-diene-1-carboxylic acid 4-[4-[1-(8-aminooctyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl ester Formula: C28H39N3O2+2 MolecularWeight: 449.62816

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Descriptors Computed from Structure

Canonical SMILES:

C1C=CC(=C1)C(=O)OCCCC[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CCCCCCCCN

Isomeric SMILES

C1C=CC(=C1)C(=O)OCCCC[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CCCCCCCCN

InChI

InChI=1S/C28H39N3O2/c29-17-7-3-1-2-4-8-18-30-20-13-25(14-21-30)26-15-22-31(23-16-26)19-9-10-24-33-28(32)27-11-5-6-12-27/h5,11-16,20-23H,1-4,6-10,17-19,24,29H2/q+2