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

Systemtic Name: 5-decanoyl-2-oxidanyl-benzoate; 1,2,3,4,5,6-hexakis-decylpyridin-1-ium Openeye Name: 5-decanoyl-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-oxodecyl)benzoate IUPAC Name: 5-decanoyl-2-hydroxybenzoate; 1,2,3,4,5,6-hexakis-decylpyridin-1-ium Traditional Name: 5-capryl-2-hydroxy-benzoate; 1,2,3,4,5,6-hexakis-decylpyridin-1-ium Formula: C82H149NO4 MolecularWeight: 1213.06476

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C65H126N.C17H24O4/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;1-2-3-4-5-6-7-8-9-15(18)13-10-11-16(19)14(12-13)17(20)21/h7-60H2,1-6H3;10-12,19H,2-9H2,1H3,(H,20,21)/q+1;/p-1