calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate

C10H21CaN2NaO8 — CID 172759124

IUPACcalcium;sodium;acetic acid;ethane-1,2-diamine;triacetate
SMILESCC(=O)O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCN.[Ca+2].[Na+]
InChIInChI=1S/C2H8N2.4C2H4O2.Ca.Na/c3-1-2-4;4*1-2(3)4;;/h1-4H2;4*1H3,(H,3,4);;/q;;;;;+2;+1/p-3
InChIKeyLLBFQPIXHOFZKC-UHFFFAOYSA-K
MW360.35 g/mol
LogP-8.11
Rot. Bonds1

About calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate

calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate (PubChem CID 172759124) has the molecular formula C10H21CaN2NaO8 and a molecular weight of 360.35 g/mol. Its IUPAC name is calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate.

Molecular Properties

Compound Namecalcium;sodium;acetic acid;ethane-1,2-diamine;triacetate
PubChem CID172759124
Molecular FormulaC10H21CaN2NaO8
Molecular Weight360.35 g/mol
Exact Mass360.08
IUPAC Namecalcium;sodium;acetic acid;ethane-1,2-diamine;triacetate
SMILESCC(=O)O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCN.[Ca+2].[Na+]
InChIInChI=1S/C2H8N2.4C2H4O2.Ca.Na/c3-1-2-4;4*1-2(3)4;;/h1-4H2;4*1H3,(H,3,4);;/q;;;;;+2;+1/p-3
InChIKeyLLBFQPIXHOFZKC-UHFFFAOYSA-K
XLogP-8.11
TPSA209.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 5-8.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

disodium;acetic acid;ethane-1,2-diamine;diacetate
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disodium;ethane-1,2-diamine;diacetate;dihydrate
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CID 175317527
ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate
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ethane-1,2-diamine;nickel(2+);acetate
CID 23344047
tetrasodium;acetic acid;ethane-1,2-diamine;hydride
CID 173109232
copper;ethane-1,2-diamine;diacetate
CID 160578350
disodium;acetic acid;cobalt;ethane-1,2-diamine;hydride
CID 173463386
diazanium;zinc;ethane-1,2-diamine;tetraacetate
CID 172851360
CID 173086150
CID 173086150
octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate
CID 173404224
acetic acid;chromium;ethane-1,2-diamine
CID 157437445

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate?
The IUPAC name of calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate (CID 172759124) is calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate.
What is the SMILES notation for calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate?
The canonical SMILES for calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate is CC(=O)O.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCN.[Ca+2].[Na+].
What is the InChIKey of calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate?
The InChIKey is LLBFQPIXHOFZKC-UHFFFAOYSA-K. The full InChI is InChI=1S/C2H8N2.4C2H4O2.Ca.Na/c3-1-2-4;4*1-2(3)4;;/h1-4H2;4*1H3,(H,3,4);;/q;;;;;+2;+1/p-3.
What are the key properties of calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate?
calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate has a molecular weight of 360.35 g/mol, XLogP of -8.11, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate is sourced from PubChem (CID 172759124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).