Metabolite Ketoconazole iminium ion

Name
Ketoconazole iminium ion
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 530.43
Monoisotopic: 529.1403872
Chemical Formula
C26H27Cl2N4O4
InChI Key
KIAQWGFMJPZCHD-UHFFFAOYSA-N
InChI
InChI=1S/C26H27Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,12,14,18,23H,10-11,13,15-17H2,1H3/q+1
IUPAC Name
4-acetyl-1-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)-2,3,4,5-tetrahydro-1lambda5-pyrazin-1-ylium
SMILES
CC(=O)N1CC[N+](=CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.15877
predicted
DeepCCS 1.0 (2019)
[M+H]+206.55432
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.46686
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP0.3Chemaxon
pKa (Strongest Acidic)18.12Chemaxon
pKa (Strongest Basic)6.42Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area68.83 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity147.55 m3·mol-1Chemaxon
Polarizability54.48 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon