bis(2-aminoethanesulfonate);dioctyltin(2+)

C20H46N2O6S2Sn — CID 175974039

IUPACbis(2-aminoethanesulfonate);dioctyltin(2+)
SMILESCCCCCCCC[Sn+2]CCCCCCCC.NCCS(=O)(=O)[O-].NCCS(=O)(=O)[O-]
InChIInChI=1S/2C8H17.2C2H7NO3S.Sn/c2*1-3-5-7-8-6-4-2;2*3-1-2-7(4,5)6;/h2*1,3-8H2,2H3;2*1-3H2,(H,4,5,6);/q;;;;+2/p-2
InChIKeyQKLWVEJFGRGVOO-UHFFFAOYSA-L
MW593.44 g/mol
LogP3.23
Rot. Bonds18

About bis(2-aminoethanesulfonate);dioctyltin(2+)

bis(2-aminoethanesulfonate);dioctyltin(2+) (PubChem CID 175974039) has the molecular formula C20H46N2O6S2Sn and a molecular weight of 593.44 g/mol. Its IUPAC name is bis(2-aminoethanesulfonate);dioctyltin(2+).

Molecular Properties

Compound Namebis(2-aminoethanesulfonate);dioctyltin(2+)
PubChem CID175974039
Molecular FormulaC20H46N2O6S2Sn
Molecular Weight593.44 g/mol
Exact Mass594.18
IUPAC Namebis(2-aminoethanesulfonate);dioctyltin(2+)
SMILESCCCCCCCC[Sn+2]CCCCCCCC.NCCS(=O)(=O)[O-].NCCS(=O)(=O)[O-]
InChIInChI=1S/2C8H17.2C2H7NO3S.Sn/c2*1-3-5-7-8-6-4-2;2*3-1-2-7(4,5)6;/h2*1,3-8H2,2H3;2*1-3H2,(H,4,5,6);/q;;;;+2/p-2
InChIKeyQKLWVEJFGRGVOO-UHFFFAOYSA-L
XLogP3.23
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dioctyltin(2+) sulfate
CID 160759291
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
di(nonyl)tin(2+)
CID 157300881
2-aminoethanesulfonate;tributyl(methyl)azanium
CID 127262881
zinc bis(tetradecane-1-sulfonate)
CID 139716467
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethanesulfonate);dioctyltin(2+)?
The IUPAC name of bis(2-aminoethanesulfonate);dioctyltin(2+) (CID 175974039) is bis(2-aminoethanesulfonate);dioctyltin(2+).
What is the SMILES notation for bis(2-aminoethanesulfonate);dioctyltin(2+)?
The canonical SMILES for bis(2-aminoethanesulfonate);dioctyltin(2+) is CCCCCCCC[Sn+2]CCCCCCCC.NCCS(=O)(=O)[O-].NCCS(=O)(=O)[O-].
What is the InChIKey of bis(2-aminoethanesulfonate);dioctyltin(2+)?
The InChIKey is QKLWVEJFGRGVOO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H17.2C2H7NO3S.Sn/c2*1-3-5-7-8-6-4-2;2*3-1-2-7(4,5)6;/h2*1,3-8H2,2H3;2*1-3H2,(H,4,5,6);/q;;;;+2/p-2.
What are the key properties of bis(2-aminoethanesulfonate);dioctyltin(2+)?
bis(2-aminoethanesulfonate);dioctyltin(2+) has a molecular weight of 593.44 g/mol, XLogP of 3.23, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethanesulfonate);dioctyltin(2+) is sourced from PubChem (CID 175974039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).