calcium;N-ethylethanamine;hydride;propanoic acid

C7H19CaNO2 — CID 174663325

IUPACcalcium;N-ethylethanamine;hydride;propanoic acid
SMILESCCC(=O)O.CCNCC.[Ca+2].[H-].[H-]
InChIInChI=1S/C4H11N.C3H6O2.Ca.2H/c1-3-5-4-2;1-2-3(4)5;;;/h5H,3-4H2,1-2H3;2H2,1H3,(H,4,5);;;/q;;+2;2*-1
InChIKeyQEBBLZYBRJRTEY-UHFFFAOYSA-N
MW189.31 g/mol
LogP0.94
Rot. Bonds3

About calcium;N-ethylethanamine;hydride;propanoic acid

calcium;N-ethylethanamine;hydride;propanoic acid (PubChem CID 174663325) has the molecular formula C7H19CaNO2 and a molecular weight of 189.31 g/mol. Its IUPAC name is calcium;N-ethylethanamine;hydride;propanoic acid.

Molecular Properties

Compound Namecalcium;N-ethylethanamine;hydride;propanoic acid
PubChem CID174663325
Molecular FormulaC7H19CaNO2
Molecular Weight189.31 g/mol
Exact Mass189.10
IUPAC Namecalcium;N-ethylethanamine;hydride;propanoic acid
SMILESCCC(=O)O.CCNCC.[Ca+2].[H-].[H-]
InChIInChI=1S/C4H11N.C3H6O2.Ca.2H/c1-3-5-4-2;1-2-3(4)5;;;/h5H,3-4H2,1-2H3;2H2,1H3,(H,4,5);;;/q;;+2;2*-1
InChIKeyQEBBLZYBRJRTEY-UHFFFAOYSA-N
XLogP0.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 87066971
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Frequently Asked Questions

What is the IUPAC name of calcium;N-ethylethanamine;hydride;propanoic acid?
The IUPAC name of calcium;N-ethylethanamine;hydride;propanoic acid (CID 174663325) is calcium;N-ethylethanamine;hydride;propanoic acid.
What is the SMILES notation for calcium;N-ethylethanamine;hydride;propanoic acid?
The canonical SMILES for calcium;N-ethylethanamine;hydride;propanoic acid is CCC(=O)O.CCNCC.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;N-ethylethanamine;hydride;propanoic acid?
The InChIKey is QEBBLZYBRJRTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.C3H6O2.Ca.2H/c1-3-5-4-2;1-2-3(4)5;;;/h5H,3-4H2,1-2H3;2H2,1H3,(H,4,5);;;/q;;+2;2*-1.
What are the key properties of calcium;N-ethylethanamine;hydride;propanoic acid?
calcium;N-ethylethanamine;hydride;propanoic acid has a molecular weight of 189.31 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;N-ethylethanamine;hydride;propanoic acid is sourced from PubChem (CID 174663325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).