calcium;2-acetyloxyethyl(trimethyl)azanium;hydride

C7H18CaNO2+ — CID 174840890

IUPACcalcium;2-acetyloxyethyl(trimethyl)azanium;hydride
SMILESCC(=O)OCC[N+](C)(C)C.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H16NO2.Ca.2H/c1-7(9)10-6-5-8(2,3)4;;;/h5-6H2,1-4H3;;;/q+1;+2;2*-1
InChIKeyASGKMPFFRIIWFI-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.10
Rot. Bonds3

About calcium;2-acetyloxyethyl(trimethyl)azanium;hydride

calcium;2-acetyloxyethyl(trimethyl)azanium;hydride (PubChem CID 174840890) has the molecular formula C7H18CaNO2+ and a molecular weight of 188.30 g/mol. Its IUPAC name is calcium;2-acetyloxyethyl(trimethyl)azanium;hydride.

Molecular Properties

Compound Namecalcium;2-acetyloxyethyl(trimethyl)azanium;hydride
PubChem CID174840890
Molecular FormulaC7H18CaNO2+
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Namecalcium;2-acetyloxyethyl(trimethyl)azanium;hydride
SMILESCC(=O)OCC[N+](C)(C)C.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H16NO2.Ca.2H/c1-7(9)10-6-5-8(2,3)4;;;/h5-6H2,1-4H3;;;/q+1;+2;2*-1
InChIKeyASGKMPFFRIIWFI-UHFFFAOYSA-N
XLogP0.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
CID 158732412
CID 158732412
CID 174726495
CID 174726495
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
CID 71365429
2-acetyloxyethyl(trimethyl)azanium;2-hydroxypropanoic acid
CID 158766752
2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
CID 87534294
2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide
CID 45038079
2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate
CID 174896043
2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate
CID 135203453
2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride
CID 91621430
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621

Frequently Asked Questions

What is the IUPAC name of calcium;2-acetyloxyethyl(trimethyl)azanium;hydride?
The IUPAC name of calcium;2-acetyloxyethyl(trimethyl)azanium;hydride (CID 174840890) is calcium;2-acetyloxyethyl(trimethyl)azanium;hydride.
What is the SMILES notation for calcium;2-acetyloxyethyl(trimethyl)azanium;hydride?
The canonical SMILES for calcium;2-acetyloxyethyl(trimethyl)azanium;hydride is CC(=O)OCC[N+](C)(C)C.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-acetyloxyethyl(trimethyl)azanium;hydride?
The InChIKey is ASGKMPFFRIIWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO2.Ca.2H/c1-7(9)10-6-5-8(2,3)4;;;/h5-6H2,1-4H3;;;/q+1;+2;2*-1.
What are the key properties of calcium;2-acetyloxyethyl(trimethyl)azanium;hydride?
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride has a molecular weight of 188.30 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-acetyloxyethyl(trimethyl)azanium;hydride is sourced from PubChem (CID 174840890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).