calcium;zinc;barium(2+);hexakis(octadecanoate)

C108H210BaCaO12Zn — CID 173338441

IUPACcalcium;zinc;barium(2+);hexakis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ba+2].[Ca+2].[Zn+2]
InChIInChI=1S/6C18H36O2.Ba.Ca.Zn/c6*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h6*2-17H2,1H3,(H,19,20);;;/q;;;;;;3*+2/p-6
InChIKeyONZPPJZSFAHFPM-UHFFFAOYSA-H
MW1943.65 g/mol
LogP29.22
Rot. Bonds96

About calcium;zinc;barium(2+);hexakis(octadecanoate)

calcium;zinc;barium(2+);hexakis(octadecanoate) (PubChem CID 173338441) has the molecular formula C108H210BaCaO12Zn and a molecular weight of 1943.65 g/mol. Its IUPAC name is calcium;zinc;barium(2+);hexakis(octadecanoate).

Molecular Properties

Compound Namecalcium;zinc;barium(2+);hexakis(octadecanoate)
PubChem CID173338441
Molecular FormulaC108H210BaCaO12Zn
Molecular Weight1943.65 g/mol
Exact Mass1941.38
IUPAC Namecalcium;zinc;barium(2+);hexakis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ba+2].[Ca+2].[Zn+2]
InChIInChI=1S/6C18H36O2.Ba.Ca.Zn/c6*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h6*2-17H2,1H3,(H,19,20);;;/q;;;;;;3*+2/p-6
InChIKeyONZPPJZSFAHFPM-UHFFFAOYSA-H
XLogP29.22
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds96
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001943.65
LogP ≤ 529.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze calcium;zinc;barium(2+);hexakis(octadecanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;hexadecanoate;octadecanoate
CID 22065418
dizinc bis(octadecanoate)
CID 21187064
hexakis(hexadecanoate);molybdenum
CID 173268111
barium(2+);bis(icosanoate)
CID 6451429
trizinc;bis(octadecanoate);dicarbonate
CID 173241774
zinc;cobalt(2+);bis(octadecanoate)
CID 159850249
calcium;cobalt(2+);tetrakis(octadecanoate)
CID 163980836
aluminum;zinc;pentakis(octadecanoate)
CID 157349852
dicalcium;octadecanoate;chloride
CID 161460201
aluminum;calcium;bis(octadecanoate)
CID 19387726
CID 23623890
CID 23623890
octadecanoate
CID 3033836

Frequently Asked Questions

What is the IUPAC name of calcium;zinc;barium(2+);hexakis(octadecanoate)?
The IUPAC name of calcium;zinc;barium(2+);hexakis(octadecanoate) (CID 173338441) is calcium;zinc;barium(2+);hexakis(octadecanoate).
What is the SMILES notation for calcium;zinc;barium(2+);hexakis(octadecanoate)?
The canonical SMILES for calcium;zinc;barium(2+);hexakis(octadecanoate) is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ba+2].[Ca+2].[Zn+2].
What is the InChIKey of calcium;zinc;barium(2+);hexakis(octadecanoate)?
The InChIKey is ONZPPJZSFAHFPM-UHFFFAOYSA-H. The full InChI is InChI=1S/6C18H36O2.Ba.Ca.Zn/c6*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h6*2-17H2,1H3,(H,19,20);;;/q;;;;;;3*+2/p-6.
What are the key properties of calcium;zinc;barium(2+);hexakis(octadecanoate)?
calcium;zinc;barium(2+);hexakis(octadecanoate) has a molecular weight of 1943.65 g/mol, XLogP of 29.22, 96 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;zinc;barium(2+);hexakis(octadecanoate) is sourced from PubChem (CID 173338441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).