1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXY-LAMBDA^5^-PHOSPHANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLIDENE]AMINO}UNDECAN-2-ONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.

Methylpyridines

Organic compounds

Organoheterocyclic compounds

Pyridines and derivatives

Methylpyridines

Calculated Property

kind Value Source
logP 3.65 ALOGPS
logS -4.5 ALOGPS
Water Solubility 1.44e-02 g/l ALOGPS
logP 2.49 ChemAxon
IUPAC Name hydroxy({5-hydroxy-6-methyl-4-[(1E)-[(2-oxoundecyl)imino]methyl]pyridin-3-yl}methoxy)phosphonous acid ChemAxon
Traditional IUPAC Name hydroxy({5-hydroxy-6-methyl-4-[(1E)-[(2-oxoundecyl)imino]methyl]pyridin-3-yl}methoxy)phosphonous acid ChemAxon
Molecular Weight 416.4489 ChemAxon
Monoisotopic Weight 416.20762331 ChemAxon
SMILES CCCCCCCCCC(=O)CN=CC1=C(COP(O)(O)O)C=NC(C)=C1O ChemAxon
Molecular Formula C19H33N2O6P ChemAxon
InChI InChI=1S/C19H33N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23-26,28H,3-10,12,14H2,1-2H3/b20-13+ ChemAxon
InChIKey InChIKey=VERCTSZYCODNLU-DEDYPNTBSA-N ChemAxon
Polar Surface Area (PSA) 132.47 ChemAxon
Refractivity 109.78 ChemAxon
Polarizability 45.2 ChemAxon
Rotatable Bond Count 14 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 8.4 ChemAxon
pKa (strongest basic) 5.57 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • CAI-1 autoinducer synthase : in Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)