[(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid

C7H18NO6P2+ — CID 5276559

IUPAC[(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid
SMILESCC1CCCC[NH+]1C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H17NO6P2/c1-6-4-2-3-5-8(6)7(15(9,10)11)16(12,13)14/h6-7H,2-5H2,1H3,(H2,9,10,11)(H2,12,13,14)/p+1
InChIKeyOHWRHQKXXJLTSO-UHFFFAOYSA-O
MW274.17 g/mol
LogP-0.92
Rot. Bonds3

About [(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid

[(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid (PubChem CID 5276559) has the molecular formula C7H18NO6P2+ and a molecular weight of 274.17 g/mol. Its IUPAC name is [(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid
PubChem CID5276559
Molecular FormulaC7H18NO6P2+
Molecular Weight274.17 g/mol
Exact Mass274.06
IUPAC Name[(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid
SMILESCC1CCCC[NH+]1C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H17NO6P2/c1-6-4-2-3-5-8(6)7(15(9,10)11)16(12,13)14/h6-7H,2-5H2,1H3,(H2,9,10,11)(H2,12,13,14)/p+1
InChIKeyOHWRHQKXXJLTSO-UHFFFAOYSA-O
XLogP-0.92
TPSA119.50 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexylprop-2-enylphosphonic acid
CID 22756742
CID 59392014
CID 59392014
[cyclohexyl(dihydroxyphosphinothioyl)amino]phosphonic acid
CID 87475526
cyclohexylmethylphosphonic acid;hydrate
CID 70153007
potassium;cyclohexylmethylphosphonic acid;hydride
CID 173417626
1,2-dimethylpyrrolidin-1-ium acetate
CID 171570831
di(cyclooctyl)phosphinic acid
CID 15243623
cyclohexane-1,2-diamine;phosphoric acid
CID 70269724
2-[(2R)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8583094
(R)-cyclopentyl(dimethylphosphoryl)methanamine
CID 139022626
(4-amino-1-cyclohexylbutyl)phosphonic acid
CID 150102027
cyclopentylmethyl-[(2-methylpropan-2-yl)oxymethyl]phosphinic acid
CID 130318479

Frequently Asked Questions

What is the IUPAC name of [(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid (CID 5276559) is [(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid is CC1CCCC[NH+]1C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid?
The InChIKey is OHWRHQKXXJLTSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H17NO6P2/c1-6-4-2-3-5-8(6)7(15(9,10)11)16(12,13)14/h6-7H,2-5H2,1H3,(H2,9,10,11)(H2,12,13,14)/p+1.
What are the key properties of [(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid?
[(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid has a molecular weight of 274.17 g/mol, XLogP of -0.92, 3 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpiperidin-1-ium-1-yl)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 5276559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).