3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride

C10H15ClNO6P — CID 19084745

IUPAC3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride
SMILESCC[n+]1cccc(CC(O)(C(=O)O)P(=O)(O)O)c1.[Cl-]
InChIInChI=1S/C10H14NO6P.ClH/c1-2-11-5-3-4-8(7-11)6-10(14,9(12)13)18(15,16)17;/h3-5,7,14H,2,6H2,1H3,(H2-,12,13,15,16,17);1H
InChIKeyCIAJWHTXFUFDPO-UHFFFAOYSA-N
MW311.66 g/mol
LogP-3.51
Rot. Bonds5

About 3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride

3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride (PubChem CID 19084745) has the molecular formula C10H15ClNO6P and a molecular weight of 311.66 g/mol. Its IUPAC name is 3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride.

Molecular Properties

Compound Name3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride
PubChem CID19084745
Molecular FormulaC10H15ClNO6P
Molecular Weight311.66 g/mol
Exact Mass311.03
IUPAC Name3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride
SMILESCC[n+]1cccc(CC(O)(C(=O)O)P(=O)(O)O)c1.[Cl-]
InChIInChI=1S/C10H14NO6P.ClH/c1-2-11-5-3-4-8(7-11)6-10(14,9(12)13)18(15,16)17;/h3-5,7,14H,2,6H2,1H3,(H2-,12,13,15,16,17);1H
InChIKeyCIAJWHTXFUFDPO-UHFFFAOYSA-N
XLogP-3.51
TPSA118.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.66
LogP ≤ 5-3.51
H-Bond Donors ≤ 54
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-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride
CID 19084782
2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride
CID 19084801
3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid
CID 167541661
2-hydroxy-2-phosphono-3-pyridin-2-ylpropanoic acid
CID 19084753
1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid
CID 67819183
(1-ethylpyridin-1-ium-3-yl)methanethiol
CID 123188716
2-hydroxy-2-phosphonobutanoic acid
CID 22117039
1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium
CID 21333644
[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 59866303
1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide
CID 158227679
3-butyl-1-ethylpyridin-1-ium fluoride
CID 171571607
1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate
CID 139814613

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride?
The IUPAC name of 3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride (CID 19084745) is 3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride.
What is the SMILES notation for 3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride?
The canonical SMILES for 3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride is CC[n+]1cccc(CC(O)(C(=O)O)P(=O)(O)O)c1.[Cl-].
What is the InChIKey of 3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride?
The InChIKey is CIAJWHTXFUFDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO6P.ClH/c1-2-11-5-3-4-8(7-11)6-10(14,9(12)13)18(15,16)17;/h3-5,7,14H,2,6H2,1H3,(H2-,12,13,15,16,17);1H.
What are the key properties of 3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride?
3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride has a molecular weight of 311.66 g/mol, XLogP of -3.51, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride is sourced from PubChem (CID 19084745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).