calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium

C5H18CaNNaO4P+ — CID 174453960

IUPACcalcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
SMILESC[N+](C)(C)CCOP(=O)(O)O.[Ca+2].[H-].[H-].[H-].[Na+]
InChIInChI=1S/C5H14NO4P.Ca.Na.3H/c1-6(2,3)4-5-10-11(7,8)9;;;;;/h4-5H2,1-3H3,(H-,7,8,9);;;;;/q;+2;+1;3*-1/p+1
InChIKeyQZRWPBVYSXWSIA-UHFFFAOYSA-O
MW250.24 g/mol
LogP-3.24
Rot. Bonds4

About calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium

calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium (PubChem CID 174453960) has the molecular formula C5H18CaNNaO4P+ and a molecular weight of 250.24 g/mol. Its IUPAC name is calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium.

Molecular Properties

Compound Namecalcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
PubChem CID174453960
Molecular FormulaC5H18CaNNaO4P+
Molecular Weight250.24 g/mol
Exact Mass250.05
IUPAC Namecalcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
SMILESC[N+](C)(C)CCOP(=O)(O)O.[Ca+2].[H-].[H-].[H-].[Na+]
InChIInChI=1S/C5H14NO4P.Ca.Na.3H/c1-6(2,3)4-5-10-11(7,8)9;;;;;/h4-5H2,1-3H3,(H-,7,8,9);;;;;/q;+2;+1;3*-1/p+1
InChIKeyQZRWPBVYSXWSIA-UHFFFAOYSA-O
XLogP-3.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 5-3.24
H-Bond Donors ≤ 52
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

trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride
CID 174999238
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
fluoro-dimethyl-(2-phosphonooxyethyl)azanium
CID 88909319
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride
CID 171699407
2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride
CID 87760482
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium
CID 174875717
dicalcium;hydride;2-hydroxyethyl dihydrogen phosphate
CID 174231614
2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 175214536

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium?
The IUPAC name of calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium (CID 174453960) is calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium.
What is the SMILES notation for calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium?
The canonical SMILES for calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium is C[N+](C)(C)CCOP(=O)(O)O.[Ca+2].[H-].[H-].[H-].[Na+].
What is the InChIKey of calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium?
The InChIKey is QZRWPBVYSXWSIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H14NO4P.Ca.Na.3H/c1-6(2,3)4-5-10-11(7,8)9;;;;;/h4-5H2,1-3H3,(H-,7,8,9);;;;;/q;+2;+1;3*-1/p+1.
What are the key properties of calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium?
calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium has a molecular weight of 250.24 g/mol, XLogP of -3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium is sourced from PubChem (CID 174453960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).