dioctyltin(2+);bis(6-hexoxyhexyl carbonate)

C42H84O8Sn — CID 159316790

IUPACdioctyltin(2+);bis(6-hexoxyhexyl carbonate)
SMILESCCCCCCCC[Sn+2]CCCCCCCC.CCCCCCOCCCCCCOC(=O)[O-].CCCCCCOCCCCCCOC(=O)[O-]
InChIInChI=1S/2C13H26O4.2C8H17.Sn/c2*1-2-3-4-7-10-16-11-8-5-6-9-12-17-13(14)15;2*1-3-5-7-8-6-4-2;/h2*2-12H2,1H3,(H,14,15);2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyLDFWEFAWXPYGQN-UHFFFAOYSA-L
MW835.84 g/mol
LogP11.26
Rot. Bonds38

About dioctyltin(2+);bis(6-hexoxyhexyl carbonate)

dioctyltin(2+);bis(6-hexoxyhexyl carbonate) (PubChem CID 159316790) has the molecular formula C42H84O8Sn and a molecular weight of 835.84 g/mol. Its IUPAC name is dioctyltin(2+);bis(6-hexoxyhexyl carbonate).

Molecular Properties

Compound Namedioctyltin(2+);bis(6-hexoxyhexyl carbonate)
PubChem CID159316790
Molecular FormulaC42H84O8Sn
Molecular Weight835.84 g/mol
Exact Mass836.52
IUPAC Namedioctyltin(2+);bis(6-hexoxyhexyl carbonate)
SMILESCCCCCCCC[Sn+2]CCCCCCCC.CCCCCCOCCCCCCOC(=O)[O-].CCCCCCOCCCCCCOC(=O)[O-]
InChIInChI=1S/2C13H26O4.2C8H17.Sn/c2*1-2-3-4-7-10-16-11-8-5-6-9-12-17-13(14)15;2*1-3-5-7-8-6-4-2;/h2*2-12H2,1H3,(H,14,15);2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyLDFWEFAWXPYGQN-UHFFFAOYSA-L
XLogP11.26
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.84
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dioctyltin(2+);bis(6-hexoxyhexyl carbonate) 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

dioctyltin(2+);bis(5-pentoxypentyl carbonate)
CID 160556550
hexyl carbonate;tin(4+)
CID 161248658
dodecyl carbonate;methylazanium
CID 141334888
disodium;1-octadecoxyoctadecane;carbonate
CID 175470483
dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)
CID 173229440
dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)
CID 22930302
sodium;1-decoxydecane;acetate
CID 154928791
bis(dioctyltin(2+));tetrakis(dodecanoate)
CID 160899989
3-octoxypropyl acetate
CID 21272964
2-(2-butoxyethoxy)ethyl hexyl carbonate
CID 87247659
hexyl 3-heptoxypropanoate
CID 101325522
potassium 2-nonoxy-2-oxoacetate
CID 102118471

Frequently Asked Questions

What is the IUPAC name of dioctyltin(2+);bis(6-hexoxyhexyl carbonate)?
The IUPAC name of dioctyltin(2+);bis(6-hexoxyhexyl carbonate) (CID 159316790) is dioctyltin(2+);bis(6-hexoxyhexyl carbonate).
What is the SMILES notation for dioctyltin(2+);bis(6-hexoxyhexyl carbonate)?
The canonical SMILES for dioctyltin(2+);bis(6-hexoxyhexyl carbonate) is CCCCCCCC[Sn+2]CCCCCCCC.CCCCCCOCCCCCCOC(=O)[O-].CCCCCCOCCCCCCOC(=O)[O-].
What is the InChIKey of dioctyltin(2+);bis(6-hexoxyhexyl carbonate)?
The InChIKey is LDFWEFAWXPYGQN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H26O4.2C8H17.Sn/c2*1-2-3-4-7-10-16-11-8-5-6-9-12-17-13(14)15;2*1-3-5-7-8-6-4-2;/h2*2-12H2,1H3,(H,14,15);2*1,3-8H2,2H3;/q;;;;+2/p-2.
What are the key properties of dioctyltin(2+);bis(6-hexoxyhexyl carbonate)?
dioctyltin(2+);bis(6-hexoxyhexyl carbonate) has a molecular weight of 835.84 g/mol, XLogP of 11.26, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyltin(2+);bis(6-hexoxyhexyl carbonate) is sourced from PubChem (CID 159316790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).