(1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride

C8H19ClNO3P — CID 67848323

IUPAC(1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride
SMILESC[N+]1(C)CCCCC1CP(=O)(O)O.[Cl-]
InChIInChI=1S/C8H18NO3P.ClH/c1-9(2)6-4-3-5-8(9)7-13(10,11)12;/h8H,3-7H2,1-2H3,(H-,10,11,12);1H
InChIKeyTXUGPMVFXBVWND-UHFFFAOYSA-N
MW243.67 g/mol
LogP-2.20
Rot. Bonds2

About (1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride

(1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride (PubChem CID 67848323) has the molecular formula C8H19ClNO3P and a molecular weight of 243.67 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride
PubChem CID67848323
Molecular FormulaC8H19ClNO3P
Molecular Weight243.67 g/mol
Exact Mass243.08
IUPAC Name(1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride
SMILESC[N+]1(C)CCCCC1CP(=O)(O)O.[Cl-]
InChIInChI=1S/C8H18NO3P.ClH/c1-9(2)6-4-3-5-8(9)7-13(10,11)12;/h8H,3-7H2,1-2H3,(H-,10,11,12);1H
InChIKeyTXUGPMVFXBVWND-UHFFFAOYSA-N
XLogP-2.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid
CID 23193191
2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanol
CID 3031594
3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid
CID 101156252
cyclohexylmethylphosphonic acid;hydrate
CID 70153007
2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate
CID 58922878
potassium;cyclohexylmethylphosphonic acid;hydride
CID 173417626
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide
CID 72545097
(2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid
CID 5281111
tert-butyl (1,1-dimethylpyrrolidin-1-ium-2-yl)methyl carbonate
CID 156904625
ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate
CID 134215317
methyl(oxolan-2-ylmethyl)phosphinic acid
CID 126657599
2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol
CID 146188961

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride (CID 67848323) is (1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride is C[N+]1(C)CCCCC1CP(=O)(O)O.[Cl-].
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride?
The InChIKey is TXUGPMVFXBVWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO3P.ClH/c1-9(2)6-4-3-5-8(9)7-13(10,11)12;/h8H,3-7H2,1-2H3,(H-,10,11,12);1H.
What are the key properties of (1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride?
(1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride has a molecular weight of 243.67 g/mol, XLogP of -2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride is sourced from PubChem (CID 67848323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).