[2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid

C15H18NO6P2+ — CID 59698338

IUPAC[2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
SMILESCP(=O)(O)C(C[n+]1cccc(C(=O)c2ccccc2)c1)P(=O)(O)O
InChIInChI=1S/C15H17NO6P2/c1-23(18,19)14(24(20,21)22)11-16-9-5-8-13(10-16)15(17)12-6-3-2-4-7-12/h2-10,14H,11H2,1H3,(H2-,18,19,20,21,22)/p+1
InChIKeyUNBCENOLHIDLGQ-UHFFFAOYSA-O
MW370.26 g/mol
LogP1.61
Rot. Bonds6

About [2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid

[2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid (PubChem CID 59698338) has the molecular formula C15H18NO6P2+ and a molecular weight of 370.26 g/mol. Its IUPAC name is [2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
PubChem CID59698338
Molecular FormulaC15H18NO6P2+
Molecular Weight370.26 g/mol
Exact Mass370.06
IUPAC Name[2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
SMILESCP(=O)(O)C(C[n+]1cccc(C(=O)c2ccccc2)c1)P(=O)(O)O
InChIInChI=1S/C15H17NO6P2/c1-23(18,19)14(24(20,21)22)11-16-9-5-8-13(10-16)15(17)12-6-3-2-4-7-12/h2-10,14H,11H2,1H3,(H2-,18,19,20,21,22)/p+1
InChIKeyUNBCENOLHIDLGQ-UHFFFAOYSA-O
XLogP1.61
TPSA115.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 11529476
[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 11544615
(1-methoxypyridin-1-ium-3-yl)-phenylmethanone
CID 58571661
[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid
CID 155540957
diphenylmethanone;ethane
CID 158014879
[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 25023877
2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide
CID 163329761
diphenylmethanone
CID 3102
1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
CID 788076
[2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 25115321
1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid
CID 3420596
diphenylmethanone;gold
CID 174931146

Frequently Asked Questions

What is the IUPAC name of [2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid?
The IUPAC name of [2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid (CID 59698338) is [2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid.
What is the SMILES notation for [2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid?
The canonical SMILES for [2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid is CP(=O)(O)C(C[n+]1cccc(C(=O)c2ccccc2)c1)P(=O)(O)O.
What is the InChIKey of [2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid?
The InChIKey is UNBCENOLHIDLGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17NO6P2/c1-23(18,19)14(24(20,21)22)11-16-9-5-8-13(10-16)15(17)12-6-3-2-4-7-12/h2-10,14H,11H2,1H3,(H2-,18,19,20,21,22)/p+1.
What are the key properties of [2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid?
[2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid has a molecular weight of 370.26 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid is sourced from PubChem (CID 59698338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).