calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate

C5H23CaNO8P+3 — CID 23618348

IUPACcalcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate
SMILESC[N+](C)(C)CC(O)P(=O)(O)O.O.O.O.O.[Ca+2]
InChIInChI=1S/C5H14NO4P.Ca.4H2O/c1-6(2,3)4-5(7)11(8,9)10;;;;;/h5,7H,4H2,1-3H3,(H-,8,9,10);;4*1H2/q;+2;;;;/p+1
InChIKeyXLNDBQZUMXPQGW-UHFFFAOYSA-O
MW296.29 g/mol
LogP-4.49
Rot. Bonds3

About calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate

calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate (PubChem CID 23618348) has the molecular formula C5H23CaNO8P+3 and a molecular weight of 296.29 g/mol. Its IUPAC name is calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate.

Molecular Properties

Compound Namecalcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate
PubChem CID23618348
Molecular FormulaC5H23CaNO8P+3
Molecular Weight296.29 g/mol
Exact Mass296.08
IUPAC Namecalcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate
SMILESC[N+](C)(C)CC(O)P(=O)(O)O.O.O.O.O.[Ca+2]
InChIInChI=1S/C5H14NO4P.Ca.4H2O/c1-6(2,3)4-5(7)11(8,9)10;;;;;/h5,7H,4H2,1-3H3,(H-,8,9,10);;4*1H2/q;+2;;;;/p+1
InChIKeyXLNDBQZUMXPQGW-UHFFFAOYSA-O
XLogP-4.49
TPSA203.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 5-4.49
H-Bond Donors ≤ 53
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

(2-hydroxy-2-phosphonoethyl)-trimethylazanium
CID 19437707
[2-[ethyl(hydroxy)phosphoryl]-2-hydroxyethyl]-trimethylazanium
CID 89421203
CID 88618709
CID 88618709
1-hydroxypropylphosphonic acid
CID 12625401
1,2-dihydroxyethylphosphonic acid;dihydroxy(oxo)phosphanium
CID 87424977
[1-hydroxy-2-(methylamino)ethyl]phosphonic acid
CID 22237910
bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate
CID 173377336
trimethyl(2-phosphonotetradecyl)azanium
CID 175292077
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium
CID 70451898
hydrazine;(1-hydroxy-2-phosphonoethyl)phosphonic acid
CID 158563250
(1-hydroxy-3,3-diphosphonopropyl)phosphonic acid
CID 6452463
[2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide
CID 19351587

Frequently Asked Questions

What is the IUPAC name of calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate?
The IUPAC name of calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate (CID 23618348) is calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate.
What is the SMILES notation for calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate?
The canonical SMILES for calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate is C[N+](C)(C)CC(O)P(=O)(O)O.O.O.O.O.[Ca+2].
What is the InChIKey of calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate?
The InChIKey is XLNDBQZUMXPQGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H14NO4P.Ca.4H2O/c1-6(2,3)4-5(7)11(8,9)10;;;;;/h5,7H,4H2,1-3H3,(H-,8,9,10);;4*1H2/q;+2;;;;/p+1.
What are the key properties of calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate?
calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate has a molecular weight of 296.29 g/mol, XLogP of -4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate is sourced from PubChem (CID 23618348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).