(1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid

C7H18NO6P2+ — CID 57043834

IUPAC(1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid
SMILESC[N+]1(C)CCCCC1(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H17NO6P2/c1-8(2)6-4-3-5-7(8,15(9,10)11)16(12,13)14/h3-6H2,1-2H3,(H3-,9,10,11,12,13,14)/p+1
InChIKeyDAXNUGWHICYFJH-UHFFFAOYSA-O
MW274.17 g/mol
LogP0.26
Rot. Bonds2

About (1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid

(1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid (PubChem CID 57043834) has the molecular formula C7H18NO6P2+ and a molecular weight of 274.17 g/mol. Its IUPAC name is (1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid
PubChem CID57043834
Molecular FormulaC7H18NO6P2+
Molecular Weight274.17 g/mol
Exact Mass274.06
IUPAC Name(1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid
SMILESC[N+]1(C)CCCCC1(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H17NO6P2/c1-8(2)6-4-3-5-7(8,15(9,10)11)16(12,13)14/h3-6H2,1-2H3,(H3-,9,10,11,12,13,14)/p+1
InChIKeyDAXNUGWHICYFJH-UHFFFAOYSA-O
XLogP0.26
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Bis-phosphono-methyl)-piperidinium
CID 406061
Methyl(piperidin-1-ylmethyl)phosphinic acid
CID 691194
[(4-Methylpiperidin-1-yl)methylene]bis(phosphonic acid)
CID 10333474
(Butyl(ethyl)amino)methylenediphosphonic acid
CID 5276562
[(2-Methylpiperidin-1-yl)methylene]bis(phosphonic acid)
CID 5276560
Phosphonic acid, [(2,6-dimethyl-1-piperidinyl)methylene]bis-
CID 5277471
[(2-Ethylpiperidin-1-yl)methylene]bis(phosphonic acid)
CID 11231509
[(3-Methylpiperidin-1-yl)methylene]bis(phosphonic acid)
CID 11369317
[(3,5-Dimethylpiperidin-1-yl)methylene]bis(phosphonic acid)
CID 24202639
N-Pentyliminobis(methylenephosphonic acid) (4)
CID 66489107
[Phosphono(1-piperidyl)methyl]phosphonic acid
CID 5276537
Piperidin-1-ylmethylphosphonic acid
CID 4491457

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid?
The IUPAC name of (1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid (CID 57043834) is (1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid.
What is the SMILES notation for (1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid?
The canonical SMILES for (1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid is C[N+]1(C)CCCCC1(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid?
The InChIKey is DAXNUGWHICYFJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H17NO6P2/c1-8(2)6-4-3-5-7(8,15(9,10)11)16(12,13)14/h3-6H2,1-2H3,(H3-,9,10,11,12,13,14)/p+1.
What are the key properties of (1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid?
(1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid has a molecular weight of 274.17 g/mol, XLogP of 0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl)phosphonic acid is sourced from PubChem (CID 57043834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).