barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)

C92H158BaO6S2 — CID 101319378

IUPACbarium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c2c(S(=O)(=O)[O-])cccc2c1.CCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c2c(S(=O)(=O)[O-])cccc2c1.[Ba+2]
InChIInChI=1S/2C46H80O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-40-43(46-44(41-42)38-35-39-45(46)50(47,48)49)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*35,38-41H,3-34,36-37H2,1-2H3,(H,47,48,49);/q;;+2/p-2
InChIKeyWTYIVBQOTWXSHE-UHFFFAOYSA-L
MW1561.73 g/mol
LogP30.32
Rot. Bonds70

About barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)

barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate) (PubChem CID 101319378) has the molecular formula C92H158BaO6S2 and a molecular weight of 1561.73 g/mol. Its IUPAC name is barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)
PubChem CID101319378
Molecular FormulaC92H158BaO6S2
Molecular Weight1561.73 g/mol
Exact Mass1561.06
IUPAC Namebarium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c2c(S(=O)(=O)[O-])cccc2c1.CCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c2c(S(=O)(=O)[O-])cccc2c1.[Ba+2]
InChIInChI=1S/2C46H80O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-40-43(46-44(41-42)38-35-39-45(46)50(47,48)49)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*35,38-41H,3-34,36-37H2,1-2H3,(H,47,48,49);/q;;+2/p-2
InChIKeyWTYIVBQOTWXSHE-UHFFFAOYSA-L
XLogP30.32
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds70
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001561.73
LogP ≤ 530.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

potassium 6,8-dihexylnaphthalene-1-sulfonate
CID 101322564
calcium bis(6,8-didecylnaphthalene-1-sulfonate)
CID 101324631
potassium 6,8-didodecylnaphthalene-1-sulfonate
CID 101322690
barium(2+);bis(3,8-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319319
potassium 3,8-di(tridecyl)naphthalene-1-sulfonate
CID 101322702
calcium bis(3,8-dihexylnaphthalene-1-sulfonate)
CID 101324544
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395
potassium 8-heptylnaphthalene-1-sulfonate
CID 101317166
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
sodium 8-methoxy-6-tetradecylnaphthalene-1-sulfonate
CID 101310384

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)?
The IUPAC name of barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate) (CID 101319378) is barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate).
What is the SMILES notation for barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)?
The canonical SMILES for barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate) is CCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c2c(S(=O)(=O)[O-])cccc2c1.CCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c2c(S(=O)(=O)[O-])cccc2c1.[Ba+2].
What is the InChIKey of barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)?
The InChIKey is WTYIVBQOTWXSHE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C46H80O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-40-43(46-44(41-42)38-35-39-45(46)50(47,48)49)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*35,38-41H,3-34,36-37H2,1-2H3,(H,47,48,49);/q;;+2/p-2.
What are the key properties of barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)?
barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate) has a molecular weight of 1561.73 g/mol, XLogP of 30.32, 70 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101319378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).