tris(butyltin(3+));nonakis(dodecanoate)

C120H234O18Sn3 — CID 173225324

IUPACtris(butyltin(3+));nonakis(dodecanoate)
SMILESCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCC[Sn+3].CCCC[Sn+3].CCCC[Sn+3]
InChIInChI=1S/9C12H24O2.3C4H9.3Sn/c9*1-2-3-4-5-6-7-8-9-10-11-12(13)14;3*1-3-4-2;;;/h9*2-11H2,1H3,(H,13,14);3*1,3-4H2,2H3;;;/q;;;;;;;;;;;;3*+3/p-9
InChIKeyJGAKXLISRHSYRR-UHFFFAOYSA-E
MW2321.31 g/mol
LogP28.03
Rot. Bonds96

About tris(butyltin(3+));nonakis(dodecanoate)

tris(butyltin(3+));nonakis(dodecanoate) (PubChem CID 173225324) has the molecular formula C120H234O18Sn3 and a molecular weight of 2321.31 g/mol. Its IUPAC name is tris(butyltin(3+));nonakis(dodecanoate).

Molecular Properties

Compound Nametris(butyltin(3+));nonakis(dodecanoate)
PubChem CID173225324
Molecular FormulaC120H234O18Sn3
Molecular Weight2321.31 g/mol
Exact Mass2323.45
IUPAC Nametris(butyltin(3+));nonakis(dodecanoate)
SMILESCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCC[Sn+3].CCCC[Sn+3].CCCC[Sn+3]
InChIInChI=1S/9C12H24O2.3C4H9.3Sn/c9*1-2-3-4-5-6-7-8-9-10-11-12(13)14;3*1-3-4-2;;;/h9*2-11H2,1H3,(H,13,14);3*1,3-4H2,2H3;;;/q;;;;;;;;;;;;3*+3/p-9
InChIKeyJGAKXLISRHSYRR-UHFFFAOYSA-E
XLogP28.03
TPSA361.17 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds96
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002321.31
LogP ≤ 528.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

calcium;hexadecanoate;octadecanoate
CID 22065418
hexakis(hexadecanoate);molybdenum
CID 173268111
copper;copper;bis(octadecanoate)
CID 157120131
dicalcium;octadecanoate;chloride
CID 161460201
calcium;cobalt(2+);tetrakis(octadecanoate)
CID 163980836
aluminum;calcium;bis(octadecanoate)
CID 19387726
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836
butanoate;hexyltin(3+)
CID 160671705
calcium;zinc;barium(2+);hexakis(octadecanoate)
CID 173338441
calcium;tris(octadecanoate);oxostibanylium
CID 163476687

Frequently Asked Questions

What is the IUPAC name of tris(butyltin(3+));nonakis(dodecanoate)?
The IUPAC name of tris(butyltin(3+));nonakis(dodecanoate) (CID 173225324) is tris(butyltin(3+));nonakis(dodecanoate).
What is the SMILES notation for tris(butyltin(3+));nonakis(dodecanoate)?
The canonical SMILES for tris(butyltin(3+));nonakis(dodecanoate) is CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCC[Sn+3].CCCC[Sn+3].CCCC[Sn+3].
What is the InChIKey of tris(butyltin(3+));nonakis(dodecanoate)?
The InChIKey is JGAKXLISRHSYRR-UHFFFAOYSA-E. The full InChI is InChI=1S/9C12H24O2.3C4H9.3Sn/c9*1-2-3-4-5-6-7-8-9-10-11-12(13)14;3*1-3-4-2;;;/h9*2-11H2,1H3,(H,13,14);3*1,3-4H2,2H3;;;/q;;;;;;;;;;;;3*+3/p-9.
What are the key properties of tris(butyltin(3+));nonakis(dodecanoate)?
tris(butyltin(3+));nonakis(dodecanoate) has a molecular weight of 2321.31 g/mol, XLogP of 28.03, 96 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butyltin(3+));nonakis(dodecanoate) is sourced from PubChem (CID 173225324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).