[2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate

C108H154BrF2N11O62P20 — CID 158557971

IUPAC[2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate
SMILESCOc1cc[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(-c2ccccc2)cc1)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+]1cccc(-c2ccc(F)cc2)c1)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(F)c1)P(=O)([O-])O.Cc1cc(C)c[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.Cc1cc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)cc1C.Cc1ccc2ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c2c1
InChIInChI=1S/C14H16FNO6P2.C14H17NO6P2.C13H16N2O6P2.C13H17NO6P2.2C10H17NO6P2.2C9H15NO7P2.C8H12BrNO6P2.C8H12FNO6P2/c1-23(18,19)14(17,24(20,21)22)10-16-8-2-3-12(9-16)11-4-6-13(15)7-5-11;1-22(17,18)14(16,23(19,20)21)11-15-9-7-13(8-10-15)12-5-3-2-4-6-12;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;1-10-5-6-11-4-3-7-14(12(11)8-10)9-13(15,21(2,16)17)22(18,19)20;1-8-4-9(2)6-11(5-8)7-10(12,18(3,13)14)19(15,16)17;1-8-4-5-11(6-9(8)2)7-10(12,18(3,13)14)19(15,16)17;1-17-8-3-5-10(6-4-8)7-9(11,18(2,12)13)19(14,15)16;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);2-10,16H,11H2,1H3,(H2-,17,18,19,20,21);2-9,16H,10H2,1H3,(H2-,17,18,19,20,21);3-8,15H,9H2,1-2H3,(H2-,16,17,18,19,20);2*4-6,12H,7H2,1-3H3,(H2-,13,14,15,16,17);2*3-6,11H,7H2,1-2H3,(H2-,12,13,14,15,16);2*2-5,11H,6H2,1H3,(H2-,12,13,14,15,16)
InChIKeyHQNFNIFQZJCRNP-UHFFFAOYSA-N
MW3335.81 g/mol
LogP-1.19
Rot. Bonds45

About [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate

[2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate (PubChem CID 158557971) has the molecular formula C108H154BrF2N11O62P20 and a molecular weight of 3335.81 g/mol. Its IUPAC name is [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate.

Molecular Properties

Compound Name[2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate
PubChem CID158557971
Molecular FormulaC108H154BrF2N11O62P20
Molecular Weight3335.81 g/mol
Exact Mass3333.31
IUPAC Name[2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate
SMILESCOc1cc[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(-c2ccccc2)cc1)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+]1cccc(-c2ccc(F)cc2)c1)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(F)c1)P(=O)([O-])O.Cc1cc(C)c[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.Cc1cc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)cc1C.Cc1ccc2ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c2c1
InChIInChI=1S/C14H16FNO6P2.C14H17NO6P2.C13H16N2O6P2.C13H17NO6P2.2C10H17NO6P2.2C9H15NO7P2.C8H12BrNO6P2.C8H12FNO6P2/c1-23(18,19)14(17,24(20,21)22)10-16-8-2-3-12(9-16)11-4-6-13(15)7-5-11;1-22(17,18)14(16,23(19,20)21)11-15-9-7-13(8-10-15)12-5-3-2-4-6-12;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;1-10-5-6-11-4-3-7-14(12(11)8-10)9-13(15,21(2,16)17)22(18,19)20;1-8-4-9(2)6-11(5-8)7-10(12,18(3,13)14)19(15,16)17;1-8-4-5-11(6-9(8)2)7-10(12,18(3,13)14)19(15,16)17;1-17-8-3-5-10(6-4-8)7-9(11,18(2,12)13)19(14,15)16;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);2-10,16H,11H2,1H3,(H2-,17,18,19,20,21);2-9,16H,10H2,1H3,(H2-,17,18,19,20,21);3-8,15H,9H2,1-2H3,(H2-,16,17,18,19,20);2*4-6,12H,7H2,1-3H3,(H2-,13,14,15,16,17);2*3-6,11H,7H2,1-2H3,(H2-,12,13,14,15,16);2*2-5,11H,6H2,1H3,(H2-,12,13,14,15,16)
InChIKeyHQNFNIFQZJCRNP-UHFFFAOYSA-N
XLogP-1.19
TPSA1249.05 Ų
H-Bond Donors30
H-Bond Acceptors43
Rotatable Bonds45
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003335.81
LogP ≤ 5-1.19
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1043

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-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-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
[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
[2-(3,4-Dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(6-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-pyridin-1-ium-1-ylpropyl]phosphinate
CID 159481762

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-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate?
The IUPAC name of [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate (CID 158557971) is [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate.
What is the SMILES notation for [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate?
The canonical SMILES for [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate is COc1cc[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(-c2ccccc2)cc1)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+]1cccc(-c2ccc(F)cc2)c1)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(F)c1)P(=O)([O-])O.Cc1cc(C)c[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c1.Cc1cc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)cc1C.Cc1ccc2ccc[n+](CC(O)(P(C)(=O)O)P(=O)([O-])O)c2c1.
What is the InChIKey of [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate?
The InChIKey is HQNFNIFQZJCRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO6P2.C14H17NO6P2.C13H16N2O6P2.C13H17NO6P2.2C10H17NO6P2.2C9H15NO7P2.C8H12BrNO6P2.C8H12FNO6P2/c1-23(18,19)14(17,24(20,21)22)10-16-8-2-3-12(9-16)11-4-6-13(15)7-5-11;1-22(17,18)14(16,23(19,20)21)11-15-9-7-13(8-10-15)12-5-3-2-4-6-12;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;1-10-5-6-11-4-3-7-14(12(11)8-10)9-13(15,21(2,16)17)22(18,19)20;1-8-4-9(2)6-11(5-8)7-10(12,18(3,13)14)19(15,16)17;1-8-4-5-11(6-9(8)2)7-10(12,18(3,13)14)19(15,16)17;1-17-8-3-5-10(6-4-8)7-9(11,18(2,12)13)19(14,15)16;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);2-10,16H,11H2,1H3,(H2-,17,18,19,20,21);2-9,16H,10H2,1H3,(H2-,17,18,19,20,21);3-8,15H,9H2,1-2H3,(H2-,16,17,18,19,20);2*4-6,12H,7H2,1-3H3,(H2-,13,14,15,16,17);2*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-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate?
[2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate has a molecular weight of 3335.81 g/mol, XLogP of -1.19, 45 rotatable bonds, 30 hydrogen bond donors, and 43 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-(3,4-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3,5-dimethylpyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-[3-(4-fluorophenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]-hydroxyphosphinate;[2-(3-fluoropyridin-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-methoxypyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(7-methylquinolin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-phenylpyridin-1-ium-1-yl)ethyl]phosphinate;hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphinate is sourced from PubChem (CID 158557971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).