octadecanoate;trioctylstannanylium

C42H86O2Sn — CID 23208965

IUPACoctadecanoate;trioctylstannanylium
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCC[Sn+](CCCCCCCC)CCCCCCCC
InChIInChI=1S/C18H36O2.3C8H17.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-5-7-8-6-4-2;/h2-17H2,1H3,(H,19,20);3*1,3-8H2,2H3;/q;;;;+1/p-1
InChIKeyLZXCBAFJOXLGRV-UHFFFAOYSA-M
MW741.86 g/mol
LogP14.56
Rot. Bonds37

About octadecanoate;trioctylstannanylium

octadecanoate;trioctylstannanylium (PubChem CID 23208965) has the molecular formula C42H86O2Sn and a molecular weight of 741.86 g/mol. Its IUPAC name is octadecanoate;trioctylstannanylium.

Molecular Properties

Compound Nameoctadecanoate;trioctylstannanylium
PubChem CID23208965
Molecular FormulaC42H86O2Sn
Molecular Weight741.86 g/mol
Exact Mass742.56
IUPAC Nameoctadecanoate;trioctylstannanylium
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCC[Sn+](CCCCCCCC)CCCCCCCC
InChIInChI=1S/C18H36O2.3C8H17.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-5-7-8-6-4-2;/h2-17H2,1H3,(H,19,20);3*1,3-8H2,2H3;/q;;;;+1/p-1
InChIKeyLZXCBAFJOXLGRV-UHFFFAOYSA-M
XLogP14.56
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.86
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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manganese(2+);bis(tricosanoate)
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calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554
decanoate;lanthanum(3+)
CID 21139452
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CID 160802738

Frequently Asked Questions

What is the IUPAC name of octadecanoate;trioctylstannanylium?
The IUPAC name of octadecanoate;trioctylstannanylium (CID 23208965) is octadecanoate;trioctylstannanylium.
What is the SMILES notation for octadecanoate;trioctylstannanylium?
The canonical SMILES for octadecanoate;trioctylstannanylium is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCC[Sn+](CCCCCCCC)CCCCCCCC.
What is the InChIKey of octadecanoate;trioctylstannanylium?
The InChIKey is LZXCBAFJOXLGRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.3C8H17.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-5-7-8-6-4-2;/h2-17H2,1H3,(H,19,20);3*1,3-8H2,2H3;/q;;;;+1/p-1.
What are the key properties of octadecanoate;trioctylstannanylium?
octadecanoate;trioctylstannanylium has a molecular weight of 741.86 g/mol, XLogP of 14.56, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoate;trioctylstannanylium is sourced from PubChem (CID 23208965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).