calcium;tris(octadecanoate);oxostibanylium

C54H105CaO7Sb — CID 163476687

IUPACcalcium;tris(octadecanoate);oxostibanylium
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O=[Sb+].[Ca+2]
InChIInChI=1S/3C18H36O2.Ca.O.Sb/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h3*2-17H2,1H3,(H,19,20);;;/q;;;+2;;+1/p-3
InChIKeyCBAJVRFFZOMZMS-UHFFFAOYSA-K
MW1028.26 g/mol
LogP14.11
Rot. Bonds48

About calcium;tris(octadecanoate);oxostibanylium

calcium;tris(octadecanoate);oxostibanylium (PubChem CID 163476687) has the molecular formula C54H105CaO7Sb and a molecular weight of 1028.26 g/mol. Its IUPAC name is calcium;tris(octadecanoate);oxostibanylium.

Molecular Properties

Compound Namecalcium;tris(octadecanoate);oxostibanylium
PubChem CID163476687
Molecular FormulaC54H105CaO7Sb
Molecular Weight1028.26 g/mol
Exact Mass1026.65
IUPAC Namecalcium;tris(octadecanoate);oxostibanylium
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O=[Sb+].[Ca+2]
InChIInChI=1S/3C18H36O2.Ca.O.Sb/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h3*2-17H2,1H3,(H,19,20);;;/q;;;+2;;+1/p-3
InChIKeyCBAJVRFFZOMZMS-UHFFFAOYSA-K
XLogP14.11
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.26
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of calcium;tris(octadecanoate);oxostibanylium?
The IUPAC name of calcium;tris(octadecanoate);oxostibanylium (CID 163476687) is calcium;tris(octadecanoate);oxostibanylium.
What is the SMILES notation for calcium;tris(octadecanoate);oxostibanylium?
The canonical SMILES for calcium;tris(octadecanoate);oxostibanylium is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O=[Sb+].[Ca+2].
What is the InChIKey of calcium;tris(octadecanoate);oxostibanylium?
The InChIKey is CBAJVRFFZOMZMS-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H36O2.Ca.O.Sb/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h3*2-17H2,1H3,(H,19,20);;;/q;;;+2;;+1/p-3.
What are the key properties of calcium;tris(octadecanoate);oxostibanylium?
calcium;tris(octadecanoate);oxostibanylium has a molecular weight of 1028.26 g/mol, XLogP of 14.11, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;tris(octadecanoate);oxostibanylium is sourced from PubChem (CID 163476687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).