[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

C83H110BrClF7N9O50P16 — CID 157340965

IUPAC[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
SMILESCOc1ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.CP(=O)(O)C(O)(C[n+]1cc(F)cc(-c2ccccc2)c1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1ccc(-c2ccncc2)cc1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1ccc(C(F)(F)F)cc1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc(Br)c1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc(C(F)(F)F)c1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc(Cl)c1)P(=O)([O-])O.O=P([O-])(O)C(O)(C[n+]1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C14H16FNO6P2.C13H16N2O6P2.C13H15NO7P2.2C9H12F3NO6P2.C9H15NO7P2.C8H12BrNO6P2.C8H12ClNO6P2/c1-23(18,19)14(17,24(20,21)22)10-16-8-12(7-13(15)9-16)11-5-3-2-4-6-11;1-22(17,18)13(16,23(19,20)21)10-15-8-4-12(5-9-15)11-2-6-14-7-3-11;15-13(22(16,17)18,23(19,20)21)10-14-8-6-12(7-9-14)11-4-2-1-3-5-11;1-20(15,16)8(14,21(17,18)19)6-13-4-2-7(3-5-13)9(10,11)12;1-20(15,16)8(14,21(17,18)19)6-13-4-2-3-7(5-13)9(10,11)12;1-17-8-4-3-5-10(6-8)7-9(11,18(2,12)13)19(14,15)16;2*1-17(12,13)8(11,18(14,15)16)6-10-4-2-3-7(9)5-10/h2-9,17H,10H2,1H3,(H2-,18,19,20,21,22);2-9,16H,10H2,1H3,(H2-,17,18,19,20,21);1-9,15H,10H2,(H3-,16,17,18,19,20,21);2*2-5,14H,6H2,1H3,(H2-,15,16,17,18,19);3-6,11H,7H2,1-2H3,(H2-,12,13,14,15,16);2*2-5,11H,6H2,1H3,(H2-,12,13,14,15,16)
InChIKeyBGJRSYIATRAUEO-UHFFFAOYSA-N
MW2777.73 g/mol
LogP-0.20
Rot. Bonds36

About [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

[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 (PubChem CID 157340965) has the molecular formula C83H110BrClF7N9O50P16 and a molecular weight of 2777.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157340965
Molecular FormulaC83H110BrClF7N9O50P16
Molecular Weight2777.73 g/mol
Exact Mass2775.09
IUPAC Name[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
SMILESCOc1ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.CP(=O)(O)C(O)(C[n+]1cc(F)cc(-c2ccccc2)c1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1ccc(-c2ccncc2)cc1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1ccc(C(F)(F)F)cc1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc(Br)c1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc(C(F)(F)F)c1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc(Cl)c1)P(=O)([O-])O.O=P([O-])(O)C(O)(C[n+]1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C14H16FNO6P2.C13H16N2O6P2.C13H15NO7P2.2C9H12F3NO6P2.C9H15NO7P2.C8H12BrNO6P2.C8H12ClNO6P2/c1-23(18,19)14(17,24(20,21)22)10-16-8-12(7-13(15)9-16)11-5-3-2-4-6-11;1-22(17,18)13(16,23(19,20)21)10-15-8-4-12(5-9-15)11-2-6-14-7-3-11;15-13(22(16,17)18,23(19,20)21)10-14-8-6-12(7-9-14)11-4-2-1-3-5-11;1-20(15,16)8(14,21(17,18)19)6-13-4-2-7(3-5-13)9(10,11)12;1-20(15,16)8(14,21(17,18)19)6-13-4-2-3-7(5-13)9(10,11)12;1-17-8-4-3-5-10(6-8)7-9(11,18(2,12)13)19(14,15)16;2*1-17(12,13)8(11,18(14,15)16)6-10-4-2-3-7(9)5-10/h2-9,17H,10H2,1H3,(H2-,18,19,20,21,22);2-9,16H,10H2,1H3,(H2-,17,18,19,20,21);1-9,15H,10H2,(H3-,16,17,18,19,20,21);2*2-5,14H,6H2,1H3,(H2-,15,16,17,18,19);3-6,11H,7H2,1-2H3,(H2-,12,13,14,15,16);2*2-5,11H,6H2,1H3,(H2-,12,13,14,15,16)
InChIKeyBGJRSYIATRAUEO-UHFFFAOYSA-N
XLogP-0.20
TPSA1016.51 Ų
H-Bond Donors25
H-Bond Acceptors34
Rotatable Bonds36
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002777.73
LogP ≤ 5-0.20
H-Bond Donors ≤ 525
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-(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 with MolForge

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Related Compounds

3-Bromo-5-tert-butylpyridine;3-tert-butyl-5-chloropyridine;3-tert-butyl-5-ethenylpyridine;3-tert-butyl-5-ethylpyridine;3-tert-butyl-5-fluoropyridine;3-tert-butyl-5-methoxypyridine;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methylpyridine;3-tert-butyl-4-methylpyridine;3-tert-butyl-5-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-5-(trifluoromethyl)pyridine
CID 157209488
3-Bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;3-tert-butyl-5-chloropyridine;3-tert-butyl-5-ethenylpyridine;2-tert-butyl-6-ethoxypyridine;2-tert-butyl-6-ethylpyridine;3-tert-butyl-5-ethylpyridine;3-tert-butyl-5-fluoropyridine;3-tert-butyl-5-methoxypyridine;4-tert-butyl-2-methoxypyridine;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-methylpyridine;3-tert-butyl-4-methylpyridine;3-tert-butyl-5-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-6-phenylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;(6-tert-butyl-2-pyridinyl)methanol;3-tert-butyl-5-(trifluoromethyl)pyridine
CID 157626231
3-Bromo-5-tert-butylpyridine;3-tert-butyl-5-chloropyridine;3-tert-butyl-5-ethenylpyridine;2-tert-butyl-6-ethylpyridine;3-tert-butyl-5-ethylpyridine;3-tert-butyl-5-fluoropyridine;3-tert-butyl-5-methoxypyridine;4-tert-butyl-2-methoxypyridine;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-methylpyridine;3-tert-butyl-4-methylpyridine;3-tert-butyl-5-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-5-(trifluoromethyl)pyridine;methane
CID 158191903
[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
3-Bromo-5-tert-butylpyridine;3-tert-butyl-5-chloropyridine;3-tert-butyl-5-ethenylpyridine;2-tert-butyl-6-ethoxypyridine;2-tert-butyl-6-ethylpyridine;3-tert-butyl-5-ethylpyridine;3-tert-butyl-5-fluoropyridine;3-tert-butyl-5-methoxypyridine;4-tert-butyl-2-methoxypyridine;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-methylpyridine;3-tert-butyl-4-methylpyridine;3-tert-butyl-5-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;(6-tert-butyl-2-pyridinyl)methanol;3-tert-butyl-5-(trifluoromethyl)pyridine
CID 159632792
3-Bromo-5-tert-butylpyridine;3-tert-butyl-5-chloropyridine;3-tert-butyl-5-ethenylpyridine;2-tert-butyl-6-ethylpyridine;3-tert-butyl-5-ethylpyridine;3-tert-butyl-5-fluoropyridine;3-tert-butyl-5-methoxypyridine;4-tert-butyl-2-methoxypyridine;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-methylpyridine;3-tert-butyl-4-methylpyridine;3-tert-butyl-5-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;(6-tert-butyl-2-pyridinyl)methanol;3-tert-butyl-5-(trifluoromethyl)pyridine
CID 159779484
3-Bromo-5-tert-butylpyridine;3-tert-butyl-5-chloropyridine;3-tert-butyl-5-ethenylpyridine;2-tert-butyl-6-ethylpyridine;3-tert-butyl-5-ethylpyridine;3-tert-butyl-5-fluoropyridine;3-tert-butyl-5-methoxypyridine;4-tert-butyl-2-methoxypyridine;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-methylpyridine;3-tert-butyl-4-methylpyridine;3-tert-butyl-5-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-5-(trifluoromethyl)pyridine
CID 160610031
3-Bromo-5-tert-butylpyridine;3-tert-butyl-5-chloropyridine;3-tert-butyl-5-ethenylpyridine;3-tert-butyl-5-fluoropyridine;3-tert-butyl-5-methoxypyridine;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methylpyridine;3-tert-butyl-4-methylpyridine;3-tert-butyl-5-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-5-(trifluoromethyl)pyridine
CID 160989578
CID 158557971
CID 158557971

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.CP(=O)(O)C(O)(C[n+]1cc(F)cc(-c2ccccc2)c1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1ccc(-c2ccncc2)cc1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1ccc(C(F)(F)F)cc1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc(Br)c1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc(C(F)(F)F)c1)P(=O)([O-])O.CP(=O)(O)C(O)(C[n+]1cccc(Cl)c1)P(=O)([O-])O.O=P([O-])(O)C(O)(C[n+]1ccc(-c2ccccc2)cc1)P(=O)(O)O.
What is the InChIKey of [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?
The InChIKey is BGJRSYIATRAUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO6P2.C13H16N2O6P2.C13H15NO7P2.2C9H12F3NO6P2.C9H15NO7P2.C8H12BrNO6P2.C8H12ClNO6P2/c1-23(18,19)14(17,24(20,21)22)10-16-8-12(7-13(15)9-16)11-5-3-2-4-6-11;1-22(17,18)13(16,23(19,20)21)10-15-8-4-12(5-9-15)11-2-6-14-7-3-11;15-13(22(16,17)18,23(19,20)21)10-14-8-6-12(7-9-14)11-4-2-1-3-5-11;1-20(15,16)8(14,21(17,18)19)6-13-4-2-7(3-5-13)9(10,11)12;1-20(15,16)8(14,21(17,18)19)6-13-4-2-3-7(5-13)9(10,11)12;1-17-8-4-3-5-10(6-8)7-9(11,18(2,12)13)19(14,15)16;2*1-17(12,13)8(11,18(14,15)16)6-10-4-2-3-7(9)5-10/h2-9,17H,10H2,1H3,(H2-,18,19,20,21,22);2-9,16H,10H2,1H3,(H2-,17,18,19,20,21);1-9,15H,10H2,(H3-,16,17,18,19,20,21);2*2-5,14H,6H2,1H3,(H2-,15,16,17,18,19);3-6,11H,7H2,1-2H3,(H2-,12,13,14,15,16);2*2-5,11H,6H2,1H3,(H2-,12,13,14,15,16).
What are the key properties of [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?
[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 has a molecular weight of 2777.73 g/mol, XLogP of -0.20, 36 rotatable bonds, 25 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157340965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).