[(E)-12-[1-[(E)-9-pyridin-3-ylnon-3-enyl]pyridin-1-ium-3-yl]dodec-3-enyl] methanesulfonate iodide

Systemtic Name: [(E)-12-[1-[(E)-9-pyridin-3-ylnon-3-enyl]pyridin-1-ium-3-yl]dodec-3-enyl] methanesulfonate iodide Openeye Name: [(E)-12-[1-[(E)-9-(3-pyridyl)non-3-enyl]pyridin-1-ium-3-yl]dodec-3-enyl] methanesulfonate iodide CAS Name: methanesulfonic acid [(E)-12-[1-[(E)-9-(3-pyridinyl)non-3-enyl]-3-pyridin-1-iumyl]dodec-3-enyl] ester iodide IUPAC Name: [(E)-12-[1-[(E)-9-pyridin-3-ylnon-3-enyl]pyridin-1-ium-3-yl]dodec-3-enyl] methanesulfonate iodide Traditional Name: methanesulfonic acid [(E)-12-[1-[(E)-9-(3-pyridyl)non-3-enyl]pyridin-1-ium-3-yl]dodec-3-enyl] ester iodide Formula: C32H49IN2O3S MolecularWeight: 668.71253

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCCC=CCCCCCCCCC1=C[N+](=CC=C1)CCC=CCCCCCC2=CN=CC=C2.[I-]

Isomeric SMILES

CS(=O)(=O)OCC/C=C/CCCCCCCCC1=C[N+](=CC=C1)CC/C=C/CCCCCC2=CN=CC=C2.[I-]

InChI

InChI=1S/C32H49N2O3S.HI/c1-38(35,36)37-28-18-14-10-5-3-2-4-7-12-16-22-32-24-20-27-34(30-32)26-17-13-9-6-8-11-15-21-31-23-19-25-33-29-31;/h9-10,13-14,19-20,23-25,27,29-30H,2-8,11-12,15-18,21-22,26,28H2,1H3;1H/q+1;/p-1/b13-9+,14-10+;