calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride

C5H15CaClNO5P — CID 173268854

IUPACcalcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride
SMILESC[N+](C)(C)CCO.Cl.O=P([O-])([O-])[O-].[Ca+2]
InChIInChI=1S/C5H14NO.Ca.ClH.H3O4P/c1-6(2,3)4-5-7;;;1-5(2,3)4/h7H,4-5H2,1-3H3;;1H;(H3,1,2,3,4)/q+1;+2;;/p-3
InChIKeyVUPYZXSDFHDTCG-UHFFFAOYSA-K
MW275.68 g/mol
LogP-3.10
Rot. Bonds2

About calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride

calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride (PubChem CID 173268854) has the molecular formula C5H15CaClNO5P and a molecular weight of 275.68 g/mol. Its IUPAC name is calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride.

Molecular Properties

Compound Namecalcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride
PubChem CID173268854
Molecular FormulaC5H15CaClNO5P
Molecular Weight275.68 g/mol
Exact Mass275.00
IUPAC Namecalcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride
SMILESC[N+](C)(C)CCO.Cl.O=P([O-])([O-])[O-].[Ca+2]
InChIInChI=1S/C5H14NO.Ca.ClH.H3O4P/c1-6(2,3)4-5-7;;;1-5(2,3)4/h7H,4-5H2,1-3H3;;1H;(H3,1,2,3,4)/q+1;+2;;/p-3
InChIKeyVUPYZXSDFHDTCG-UHFFFAOYSA-K
XLogP-3.10
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.68
LogP ≤ 5-3.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tetrakis(2-hydroxyethyl(trimethyl)azanium);chloride;phosphate
CID 57350182
hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium;dihydrate
CID 22266794
2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014
2-hydroxyethyl(trimethyl)azanium;hydrochloride;dihydroiodide
CID 175143989
sodium;hydride;2-hydroxyethyl(trimethyl)azanium;phosphoric acid
CID 174491788
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
2-hydroxyethyl(trimethyl)azanium;carbamate;dihydrochloride
CID 23615624
dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87313591
2-hydroxyethyl(trimethyl)azanium;hydroxylamine
CID 86628599
deuteride;tetrakis(2-hydroxyethyl(trimethyl)azanium)
CID 141334455
barium(2+);2-hydroxyethyl(trimethyl)azanium
CID 88662937
selanium 2-hydroxyethyl(trimethyl)azanium
CID 57348093

Frequently Asked Questions

What is the IUPAC name of calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride?
The IUPAC name of calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride (CID 173268854) is calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride.
What is the SMILES notation for calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride?
The canonical SMILES for calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride is C[N+](C)(C)CCO.Cl.O=P([O-])([O-])[O-].[Ca+2].
What is the InChIKey of calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride?
The InChIKey is VUPYZXSDFHDTCG-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H14NO.Ca.ClH.H3O4P/c1-6(2,3)4-5-7;;;1-5(2,3)4/h7H,4-5H2,1-3H3;;1H;(H3,1,2,3,4)/q+1;+2;;/p-3.
What are the key properties of calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride?
calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride has a molecular weight of 275.68 g/mol, XLogP of -3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride is sourced from PubChem (CID 173268854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).