barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate)

C60H94BaO6S2 — CID 101319530

IUPACbarium(2+);bis(4,5-didecylnaphthalene-2-sulfonate)
SMILESCCCCCCCCCCc1cccc2cc(S(=O)(=O)[O-])cc(CCCCCCCCCC)c12.CCCCCCCCCCc1cccc2cc(S(=O)(=O)[O-])cc(CCCCCCCCCC)c12.[Ba+2]
InChIInChI=1S/2C30H48O3S.Ba/c2*1-3-5-7-9-11-13-15-17-20-26-22-19-23-28-25-29(34(31,32)33)24-27(30(26)28)21-18-16-14-12-10-8-6-4-2;/h2*19,22-25H,3-18,20-21H2,1-2H3,(H,31,32,33);/q;;+2/p-2
InChIKeyUFVLDADIWGCYTL-UHFFFAOYSA-L
MW1112.87 g/mol
LogP17.84
Rot. Bonds38

About barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate)

barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate) (PubChem CID 101319530) has the molecular formula C60H94BaO6S2 and a molecular weight of 1112.87 g/mol. Its IUPAC name is barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(4,5-didecylnaphthalene-2-sulfonate)
PubChem CID101319530
Molecular FormulaC60H94BaO6S2
Molecular Weight1112.87 g/mol
Exact Mass1112.55
IUPAC Namebarium(2+);bis(4,5-didecylnaphthalene-2-sulfonate)
SMILESCCCCCCCCCCc1cccc2cc(S(=O)(=O)[O-])cc(CCCCCCCCCC)c12.CCCCCCCCCCc1cccc2cc(S(=O)(=O)[O-])cc(CCCCCCCCCC)c12.[Ba+2]
InChIInChI=1S/2C30H48O3S.Ba/c2*1-3-5-7-9-11-13-15-17-20-26-22-19-23-28-25-29(34(31,32)33)24-27(30(26)28)21-18-16-14-12-10-8-6-4-2;/h2*19,22-25H,3-18,20-21H2,1-2H3,(H,31,32,33);/q;;+2/p-2
InChIKeyUFVLDADIWGCYTL-UHFFFAOYSA-L
XLogP17.84
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.87
LogP ≤ 517.84
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'}

Analyze barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate) 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

sodium 4,5-dibutylnaphthalene-2-sulfonate
CID 101324985
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
barium(2+);bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101319618
potassium 4-hexylnaphthalene-2-sulfonate
CID 101317155
potassium 4-decylnaphthalene-2-sulfonate
CID 101317209
barium(2+);bis(3,8-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319319
calcium bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101325446
potassium 3,8-di(tridecyl)naphthalene-1-sulfonate
CID 101322702
barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)
CID 101319378
calcium bis(3,8-dihexylnaphthalene-1-sulfonate)
CID 101324544
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate)?
The IUPAC name of barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate) (CID 101319530) is barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate).
What is the SMILES notation for barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate)?
The canonical SMILES for barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate) is CCCCCCCCCCc1cccc2cc(S(=O)(=O)[O-])cc(CCCCCCCCCC)c12.CCCCCCCCCCc1cccc2cc(S(=O)(=O)[O-])cc(CCCCCCCCCC)c12.[Ba+2].
What is the InChIKey of barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate)?
The InChIKey is UFVLDADIWGCYTL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H48O3S.Ba/c2*1-3-5-7-9-11-13-15-17-20-26-22-19-23-28-25-29(34(31,32)33)24-27(30(26)28)21-18-16-14-12-10-8-6-4-2;/h2*19,22-25H,3-18,20-21H2,1-2H3,(H,31,32,33);/q;;+2/p-2.
What are the key properties of barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate)?
barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate) has a molecular weight of 1112.87 g/mol, XLogP of 17.84, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(4,5-didecylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101319530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).