4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride

Systemtic Name: 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride Openeye Name: 4-(1-hexadecylheptadecyl)-1-[5-[4-(1-hexadecylheptadecyl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium dichloride CAS Name: 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-yl-1-pyridin-1-iumyl)pentyl]pyridin-1-ium dichloride IUPAC Name: 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride Traditional Name: 4-(1-cetylheptadecyl)-1-[5-[4-(1-cetylheptadecyl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium dichloride Formula: C81H152Cl2N2 MolecularWeight: 1224.99298

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C1=CC=[N+](C=C1)CCCCC[N+]2=CC=C(C=C2)C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Cl-].[Cl-]

Isomeric SMILES

CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C1=CC=[N+](C=C1)CCCCC[N+]2=CC=C(C=C2)C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Cl-].[Cl-]

InChI

InChI=1S/C81H152N2.2ClH/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-58-64-78(65-59-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80-68-74-82(75-69-80)72-62-57-63-73-83-76-70-81(71-77-83)79(66-60-55-51-47-43-39-35-31-27-23-19-15-11-7-3)67-61-56-52-48-44-40-36-32-28-24-20-16-12-8-4;;/h68-71,74-79H,5-67,72-73H2,1-4H3;2*1H/q+2;;/p-2