[4-[5-(2-dodec-10-ynoxyphenyl)-1-methyl-4-oxidanylidene-pyridin-3-yl]-3-propyl-phenyl] propane-1-sulfonate

Systemtic Name: [4-[5-(2-dodec-10-ynoxyphenyl)-1-methyl-4-oxidanylidene-pyridin-3-yl]-3-propyl-phenyl] propane-1-sulfonate Openeye Name: [4-[5-(2-dodec-10-ynoxyphenyl)-1-methyl-4-oxo-3-pyridyl]-3-propyl-phenyl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [4-[5-(2-dodec-10-ynoxyphenyl)-1-methyl-4-oxopyridin-3-yl]-3-propylphenyl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [4-[5-(2-dodec-10-ynoxyphenyl)-4-keto-1-methyl-3-pyridyl]-3-propyl-phenyl] ester Formula: C36H47NO5S MolecularWeight: 605.82708

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=CC(=C1)OS(=O)(=O)CCC)C2=CN(C=C(C2=O)C3=CC=CC=C3OCCCCCCCCCC#CC)C

Isomeric SMILES

CCCC1=C(C=CC(=C1)OS(=O)(=O)CCC)C2=CN(C=C(C2=O)C3=CC=CC=C3OCCCCCCCCCC#CC)C

InChI

InChI=1S/C36H47NO5S/c1-5-8-9-10-11-12-13-14-15-18-24-41-35-21-17-16-20-32(35)34-28-37(4)27-33(36(34)38)31-23-22-30(26-29(31)19-6-2)42-43(39,40)25-7-3/h16-17,20-23,26-28H,6-7,9-15,18-19,24-25H2,1-4H3