tert-butyl N-[13-[1-(12-pyridin-3-yldodecyl)pyridin-1-ium-3-yl]tridecyl]carbamate chloride

Systemtic Name: tert-butyl N-[13-[1-(12-pyridin-3-yldodecyl)pyridin-1-ium-3-yl]tridecyl]carbamate chloride Openeye Name: tert-butyl N-[13-[1-[12-(3-pyridyl)dodecyl]pyridin-1-ium-3-yl]tridecyl]carbamate chloride CAS Name: N-[13-[1-[12-(3-pyridinyl)dodecyl]-3-pyridin-1-iumyl]tridecyl]carbamic acid tert-butyl ester chloride IUPAC Name: tert-butyl N-[13-[1-(12-pyridin-3-yldodecyl)pyridin-1-ium-3-yl]tridecyl]carbamate chloride Traditional Name: N-[13-[1-[12-(3-pyridyl)dodecyl]pyridin-1-ium-3-yl]tridecyl]carbamic acid tert-butyl ester chloride Formula: C40H68ClN3O2 MolecularWeight: 658.43982

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCCCCCCCCCCCCCC1=C[N+](=CC=C1)CCCCCCCCCCCCC2=CN=CC=C2.[Cl-]

Isomeric SMILES

CC(C)(C)OC(=O)NCCCCCCCCCCCCCC1=C[N+](=CC=C1)CCCCCCCCCCCCC2=CN=CC=C2.[Cl-]

InChI

InChI=1S/C40H67N3O2.ClH/c1-40(2,3)45-39(44)42-32-23-19-15-11-7-4-5-10-14-18-22-28-38-30-26-34-43(36-38)33-24-20-16-12-8-6-9-13-17-21-27-37-29-25-31-41-35-37;/h25-26,29-31,34-36H,4-24,27-28,32-33H2,1-3H3;1H