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

Systemtic Name: 1,2,3,4,5,6-hexakis-decylpyridin-1-ium; 5-octanoyl-2-oxidanyl-benzoate Openeye Name: 1,2,3,4,5,6-hexakis-decylpyridin-1-ium; 2-hydroxy-5-octanoyl-benzoate CAS Name: 1,2,3,4,5,6-hexakis-decylpyridin-1-ium; 2-hydroxy-5-(1-oxooctyl)benzoate IUPAC Name: 1,2,3,4,5,6-hexakis-decylpyridin-1-ium; 2-hydroxy-5-octanoylbenzoate Traditional Name: 5-caprylyl-2-hydroxy-benzoate; 1,2,3,4,5,6-hexakis-decylpyridin-1-ium Formula: C80H145NO4 MolecularWeight: 1185.0116

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C65H126N.C15H20O4/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;1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h7-60H2,1-6H3;8-10,17H,2-7H2,1H3,(H,18,19)/q+1;/p-1