calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride

C10H32CaClN2O5P+2 — CID 174999238

IUPACcalcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCOP(=O)(O)O.Cl.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H14NO4P.C5H14NO.Ca.ClH.2H/c1-6(2,3)4-5-10-11(7,8)9;1-6(2,3)4-5-7;;;;/h4-5H2,1-3H3,(H-,7,8,9);7H,4-5H2,1-3H3;;1H;;/q;+1;+2;;2*-1/p+1
InChIKeySCLIBKIJSXDMHD-UHFFFAOYSA-O
MW366.88 g/mol
LogP-0.25
Rot. Bonds6

About calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride

calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride (PubChem CID 174999238) has the molecular formula C10H32CaClN2O5P+2 and a molecular weight of 366.88 g/mol. Its IUPAC name is calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride.

Molecular Properties

Compound Namecalcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride
PubChem CID174999238
Molecular FormulaC10H32CaClN2O5P+2
Molecular Weight366.88 g/mol
Exact Mass366.14
IUPAC Namecalcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCOP(=O)(O)O.Cl.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H14NO4P.C5H14NO.Ca.ClH.2H/c1-6(2,3)4-5-10-11(7,8)9;1-6(2,3)4-5-7;;;;/h4-5H2,1-3H3,(H-,7,8,9);7H,4-5H2,1-3H3;;1H;;/q;+1;+2;;2*-1/p+1
InChIKeySCLIBKIJSXDMHD-UHFFFAOYSA-O
XLogP-0.25
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.88
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
CID 174453960
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
sodium;hydride;2-hydroxyethyl(trimethyl)azanium;phosphoric acid
CID 174491788
calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride
CID 173268854
dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate
CID 174231614
2,3-dihydroxypropyl dihydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87187110
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride
CID 87760482
fluoro-dimethyl-(2-phosphonooxyethyl)azanium
CID 88909319
hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium;dihydrate
CID 22266794

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride?
The IUPAC name of calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride (CID 174999238) is calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride.
What is the SMILES notation for calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride?
The canonical SMILES for calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride is C[N+](C)(C)CCO.C[N+](C)(C)CCOP(=O)(O)O.Cl.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride?
The InChIKey is SCLIBKIJSXDMHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H14NO4P.C5H14NO.Ca.ClH.2H/c1-6(2,3)4-5-10-11(7,8)9;1-6(2,3)4-5-7;;;;/h4-5H2,1-3H3,(H-,7,8,9);7H,4-5H2,1-3H3;;1H;;/q;+1;+2;;2*-1/p+1.
What are the key properties of calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride?
calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride has a molecular weight of 366.88 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride is sourced from PubChem (CID 174999238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).