bis(butoxytin(3+));oxalate

C14H18O14Sn2 — CID 175484134

IUPACbis(butoxytin(3+));oxalate
SMILESCCCCO[Sn+3].CCCCO[Sn+3].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/2C4H9O.3C2H2O4.2Sn/c2*1-2-3-4-5;3*3-1(4)2(5)6;;/h2*2-4H2,1H3;3*(H,3,4)(H,5,6);;/q2*-1;;;;2*+4/p-6
InChIKeyPSSKUTBVNWVALW-UHFFFAOYSA-H
MW647.71 g/mol
LogP-8.77
Rot. Bonds6

About bis(butoxytin(3+));oxalate

bis(butoxytin(3+));oxalate (PubChem CID 175484134) has the molecular formula C14H18O14Sn2 and a molecular weight of 647.71 g/mol. Its IUPAC name is bis(butoxytin(3+));oxalate.

Molecular Properties

Compound Namebis(butoxytin(3+));oxalate
PubChem CID175484134
Molecular FormulaC14H18O14Sn2
Molecular Weight647.71 g/mol
Exact Mass649.87
IUPAC Namebis(butoxytin(3+));oxalate
SMILESCCCCO[Sn+3].CCCCO[Sn+3].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/2C4H9O.3C2H2O4.2Sn/c2*1-2-3-4-5;3*3-1(4)2(5)6;;/h2*2-4H2,1H3;3*(H,3,4)(H,5,6);;/q2*-1;;;;2*+4/p-6
InChIKeyPSSKUTBVNWVALW-UHFFFAOYSA-H
XLogP-8.77
TPSA259.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.71
LogP ≤ 5-8.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bis(butoxytin(3+));tris(oxygen(2-))
CID 173037988
butylazanium;oxalate
CID 19844195
1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
CID 87357285
potassium 2-(1-butoxyethoxy)propanoate
CID 23687851
butyl carbamate;hydrochloride
CID 88609650
butyl carbamate;phosphane
CID 174948771
butyl carbamate;hydroiodide
CID 161347358
potassium 2-nonoxy-2-oxoacetate
CID 102118471
1-butoxybutane;propan-2-one
CID 18424800
hydrazine;2-oxo-2-propoxyacetate
CID 22449370
11-butoxyundecanoate
CID 7614560
calcium bis(2-hexadecoxy-2-oxoacetate)
CID 161005993

Frequently Asked Questions

What is the IUPAC name of bis(butoxytin(3+));oxalate?
The IUPAC name of bis(butoxytin(3+));oxalate (CID 175484134) is bis(butoxytin(3+));oxalate.
What is the SMILES notation for bis(butoxytin(3+));oxalate?
The canonical SMILES for bis(butoxytin(3+));oxalate is CCCCO[Sn+3].CCCCO[Sn+3].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].
What is the InChIKey of bis(butoxytin(3+));oxalate?
The InChIKey is PSSKUTBVNWVALW-UHFFFAOYSA-H. The full InChI is InChI=1S/2C4H9O.3C2H2O4.2Sn/c2*1-2-3-4-5;3*3-1(4)2(5)6;;/h2*2-4H2,1H3;3*(H,3,4)(H,5,6);;/q2*-1;;;;2*+4/p-6.
What are the key properties of bis(butoxytin(3+));oxalate?
bis(butoxytin(3+));oxalate has a molecular weight of 647.71 g/mol, XLogP of -8.77, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butoxytin(3+));oxalate is sourced from PubChem (CID 175484134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).