[2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate

C101H145ClF3N9O49P16 — CID 159440619

IUPAC[2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate
SMILESCCCCc1ccc(-c2ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c2)cc1.CCCCc1ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.CCc1ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.CN(C)c1cc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)cc1.COc1ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.CP(=O)(O)C(O)(C[n+]1ccc(Cc2ccccc2)cc1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc(-c2ccc(C(F)(F)F)cc2)c1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc2cc(Cl)ccc21)P(=O)([O-])O
InChIInChI=1S/C18H25NO6P2.C15H16F3NO6P2.C15H19NO6P2.C12H14ClNO6P2.C12H21NO6P2.C10H18N2O6P2.C10H17NO6P2.C9H15NO7P2/c1-3-4-6-15-8-10-16(11-9-15)17-7-5-12-19(13-17)14-18(20,26(2,21)22)27(23,24)25;1-26(21,22)14(20,27(23,24)25)10-19-8-2-3-12(9-19)11-4-6-13(7-5-11)15(16,17)18;1-23(18,19)15(17,24(20,21)22)12-16-9-7-14(8-10-16)11-13-5-3-2-4-6-13;1-21(16,17)12(15,22(18,19)20)8-14-6-2-3-9-7-10(13)4-5-11(9)14;1-3-4-6-11-7-5-8-13(9-11)10-12(14,20(2,15)16)21(17,18)19;1-11(2)9-4-6-12(7-5-9)8-10(13,19(3,14)15)20(16,17)18;1-3-9-5-4-6-11(7-9)8-10(12,18(2,13)14)19(15,16)17;1-17-8-4-3-5-10(6-8)7-9(11,18(2,12)13)19(14,15)16/h5,7-13,20H,3-4,6,14H2,1-2H3,(H2-,21,22,23,24,25);2-9,20H,10H2,1H3,(H2-,21,22,23,24,25);2-10,17H,11-12H2,1H3,(H2-,18,19,20,21,22);2-7,15H,8H2,1H3,(H2-,16,17,18,19,20);5,7-9,14H,3-4,6,10H2,1-2H3,(H2-,15,16,17,18,19);4-7,13H,8H2,1-3H3,(H2-,14,15,16,17,18);4-7,12H,3,8H2,1-2H3,(H2-,13,14,15,16,17);3-6,11H,7H2,1-2H3,(H2-,12,13,14,15,16)
InChIKeyLSCWRYSUJKMEBQ-UHFFFAOYSA-N
MW2857.32 g/mol
LogP3.60
Rot. Bonds45

About [2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate

[2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate (PubChem CID 159440619) has the molecular formula C101H145ClF3N9O49P16 and a molecular weight of 2857.32 g/mol. Its IUPAC name is [2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate.

Molecular Properties

Compound Name[2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate
PubChem CID159440619
Molecular FormulaC101H145ClF3N9O49P16
Molecular Weight2857.32 g/mol
Exact Mass2855.46
IUPAC Name[2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate
SMILESCCCCc1ccc(-c2ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c2)cc1.CCCCc1ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.CCc1ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.CN(C)c1cc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)cc1.COc1ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.CP(=O)(O)C(O)(C[n+]1ccc(Cc2ccccc2)cc1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc(-c2ccc(C(F)(F)F)cc2)c1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc2cc(Cl)ccc21)P(=O)([O-])O
InChIInChI=1S/C18H25NO6P2.C15H16F3NO6P2.C15H19NO6P2.C12H14ClNO6P2.C12H21NO6P2.C10H18N2O6P2.C10H17NO6P2.C9H15NO7P2/c1-3-4-6-15-8-10-16(11-9-15)17-7-5-12-19(13-17)14-18(20,26(2,21)22)27(23,24)25;1-26(21,22)14(20,27(23,24)25)10-19-8-2-3-12(9-19)11-4-6-13(7-5-11)15(16,17)18;1-23(18,19)15(17,24(20,21)22)12-16-9-7-14(8-10-16)11-13-5-3-2-4-6-13;1-21(16,17)12(15,22(18,19)20)8-14-6-2-3-9-7-10(13)4-5-11(9)14;1-3-4-6-11-7-5-8-13(9-11)10-12(14,20(2,15)16)21(17,18)19;1-11(2)9-4-6-12(7-5-9)8-10(13,19(3,14)15)20(16,17)18;1-3-9-5-4-6-11(7-9)8-10(12,18(2,13)14)19(15,16)17;1-17-8-4-3-5-10(6-8)7-9(11,18(2,12)13)19(14,15)16/h5,7-13,20H,3-4,6,14H2,1-2H3,(H2-,21,22,23,24,25);2-9,20H,10H2,1H3,(H2-,21,22,23,24,25);2-10,17H,11-12H2,1H3,(H2-,18,19,20,21,22);2-7,15H,8H2,1H3,(H2-,16,17,18,19,20);5,7-9,14H,3-4,6,10H2,1-2H3,(H2-,15,16,17,18,19);4-7,13H,8H2,1-3H3,(H2-,14,15,16,17,18);4-7,12H,3,8H2,1-2H3,(H2-,13,14,15,16,17);3-6,11H,7H2,1-2H3,(H2-,12,13,14,15,16)
InChIKeyLSCWRYSUJKMEBQ-UHFFFAOYSA-N
XLogP3.60
TPSA986.63 Ų
H-Bond Donors24
H-Bond Acceptors34
Rotatable Bonds45
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002857.32
LogP ≤ 53.60
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate with MolForge

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Related Compounds

[2-(3-Bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-chloropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoro-5-phenylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[4-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]phosphinate;hydroxy-[1-hydroxy-2-(4-phenylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphinate
CID 157340965
CID 157698682
CID 157698682
CID 158557971
CID 158557971

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate?
The IUPAC name of [2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate (CID 159440619) is [2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate.
What is the SMILES notation for [2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate?
The canonical SMILES for [2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate is CCCCc1ccc(-c2ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c2)cc1.CCCCc1ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.CCc1ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.CN(C)c1cc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)cc1.COc1ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.CP(=O)(O)C(O)(C[n+]1ccc(Cc2ccccc2)cc1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc(-c2ccc(C(F)(F)F)cc2)c1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc2cc(Cl)ccc21)P(=O)([O-])O.
What is the InChIKey of [2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate?
The InChIKey is LSCWRYSUJKMEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6P2.C15H16F3NO6P2.C15H19NO6P2.C12H14ClNO6P2.C12H21NO6P2.C10H18N2O6P2.C10H17NO6P2.C9H15NO7P2/c1-3-4-6-15-8-10-16(11-9-15)17-7-5-12-19(13-17)14-18(20,26(2,21)22)27(23,24)25;1-26(21,22)14(20,27(23,24)25)10-19-8-2-3-12(9-19)11-4-6-13(7-5-11)15(16,17)18;1-23(18,19)15(17,24(20,21)22)12-16-9-7-14(8-10-16)11-13-5-3-2-4-6-13;1-21(16,17)12(15,22(18,19)20)8-14-6-2-3-9-7-10(13)4-5-11(9)14;1-3-4-6-11-7-5-8-13(9-11)10-12(14,20(2,15)16)21(17,18)19;1-11(2)9-4-6-12(7-5-9)8-10(13,19(3,14)15)20(16,17)18;1-3-9-5-4-6-11(7-9)8-10(12,18(2,13)14)19(15,16)17;1-17-8-4-3-5-10(6-8)7-9(11,18(2,12)13)19(14,15)16/h5,7-13,20H,3-4,6,14H2,1-2H3,(H2-,21,22,23,24,25);2-9,20H,10H2,1H3,(H2-,21,22,23,24,25);2-10,17H,11-12H2,1H3,(H2-,18,19,20,21,22);2-7,15H,8H2,1H3,(H2-,16,17,18,19,20);5,7-9,14H,3-4,6,10H2,1-2H3,(H2-,15,16,17,18,19);4-7,13H,8H2,1-3H3,(H2-,14,15,16,17,18);4-7,12H,3,8H2,1-2H3,(H2-,13,14,15,16,17);3-6,11H,7H2,1-2H3,(H2-,12,13,14,15,16).
What are the key properties of [2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate?
[2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate has a molecular weight of 2857.32 g/mol, XLogP of 3.60, 45 rotatable bonds, 24 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-butylphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-butylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(6-chloroquinolin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-[3-[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]ethyl]phosphinate is sourced from PubChem (CID 159440619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).