tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate

C88H104Cl4F4N4O20 — CID 139147434

IUPACtetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate
SMILESO.O.O.O.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/4C21H23ClFNO2.2C2H2O4.4H2O/c4*22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;2*3-1(4)2(5)6;;;;/h4*3-10,26H,1-2,11-15H2;2*(H,3,4)(H,5,6);4*1H2
InChIKeyUQBLRXRGXGMABA-UHFFFAOYSA-N
MW1755.61 g/mol
LogP1.71
Rot. Bonds24

About tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate

tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate (PubChem CID 139147434) has the molecular formula C88H104Cl4F4N4O20 and a molecular weight of 1755.61 g/mol. Its IUPAC name is tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate.

Molecular Properties

Compound Nametetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate
PubChem CID139147434
Molecular FormulaC88H104Cl4F4N4O20
Molecular Weight1755.61 g/mol
Exact Mass1752.59
IUPAC Nametetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate
SMILESO.O.O.O.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/4C21H23ClFNO2.2C2H2O4.4H2O/c4*22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;2*3-1(4)2(5)6;;;;/h4*3-10,26H,1-2,11-15H2;2*(H,3,4)(H,5,6);4*1H2
InChIKeyUQBLRXRGXGMABA-UHFFFAOYSA-N
XLogP1.71
TPSA453.48 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001755.61
LogP ≤ 51.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate?
The IUPAC name of tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate (CID 139147434) is tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate.
What is the SMILES notation for tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate?
The canonical SMILES for tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate is O.O.O.O.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].
What is the InChIKey of tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate?
The InChIKey is UQBLRXRGXGMABA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H23ClFNO2.2C2H2O4.4H2O/c4*22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;2*3-1(4)2(5)6;;;;/h4*3-10,26H,1-2,11-15H2;2*(H,3,4)(H,5,6);4*1H2.
What are the key properties of tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate?
tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate has a molecular weight of 1755.61 g/mol, XLogP of 1.71, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate is sourced from PubChem (CID 139147434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).