5-dodecanoyl-2-oxidanyl-benzoate; 1,2,3,4,5,6-hexakis-decylpyridin-1-ium

Systemtic Name: 5-dodecanoyl-2-oxidanyl-benzoate; 1,2,3,4,5,6-hexakis-decylpyridin-1-ium Openeye Name: 5-dodecanoyl-2-hydroxy-benzoate; 1,2,3,4,5,6-hexakis-decylpyridin-1-ium CAS Name: 1,2,3,4,5,6-hexakis-decylpyridin-1-ium; 2-hydroxy-5-(1-oxododecyl)benzoate IUPAC Name: 5-dodecanoyl-2-hydroxybenzoate; 1,2,3,4,5,6-hexakis-decylpyridin-1-ium Traditional Name: 1,2,3,4,5,6-hexakis-decylpyridin-1-ium; 2-hydroxy-5-lauroyl-benzoate Formula: C84H153NO4 MolecularWeight: 1241.11792

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=O)C1=CC(=C(C=C1)O)C(=O)[O-].CCCCCCCCCCC1=C(C(=[N+](C(=C1CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCC(=O)C1=CC(=C(C=C1)O)C(=O)[O-].CCCCCCCCCCC1=C(C(=[N+](C(=C1CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC

InChI

InChI=1S/C65H126N.C19H28O4/c1-7-13-19-25-31-37-43-49-55-61-62(56-50-44-38-32-26-20-14-8-2)64(58-52-46-40-34-28-22-16-10-4)66(60-54-48-42-36-30-24-18-12-6)65(59-53-47-41-35-29-23-17-11-5)63(61)57-51-45-39-33-27-21-15-9-3;1-2-3-4-5-6-7-8-9-10-11-17(20)15-12-13-18(21)16(14-15)19(22)23/h7-60H2,1-6H3;12-14,21H,2-11H2,1H3,(H,22,23)/q+1;/p-1