barium(2+);bis(2-heptatriacontylbenzenesulfonate)

C86H158BaO6S2 — CID 101306501

IUPACbarium(2+);bis(2-heptatriacontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ba+2]
InChIInChI=1S/2C43H80O3S.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-40-37-38-41-43(42)47(44,45)46;/h2*37-38,40-41H,2-36,39H2,1H3,(H,44,45,46);/q;;+2/p-2
InChIKeyOMELLOTXRTVPBW-UHFFFAOYSA-L
MW1489.67 g/mol
LogP29.23
Rot. Bonds74

About barium(2+);bis(2-heptatriacontylbenzenesulfonate)

barium(2+);bis(2-heptatriacontylbenzenesulfonate) (PubChem CID 101306501) has the molecular formula C86H158BaO6S2 and a molecular weight of 1489.67 g/mol. Its IUPAC name is barium(2+);bis(2-heptatriacontylbenzenesulfonate).

Molecular Properties

Compound Namebarium(2+);bis(2-heptatriacontylbenzenesulfonate)
PubChem CID101306501
Molecular FormulaC86H158BaO6S2
Molecular Weight1489.67 g/mol
Exact Mass1489.06
IUPAC Namebarium(2+);bis(2-heptatriacontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ba+2]
InChIInChI=1S/2C43H80O3S.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-40-37-38-41-43(42)47(44,45)46;/h2*37-38,40-41H,2-36,39H2,1H3,(H,44,45,46);/q;;+2/p-2
InChIKeyOMELLOTXRTVPBW-UHFFFAOYSA-L
XLogP29.23
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds74
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001489.67
LogP ≤ 529.23
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(2-heptatriacontylbenzenesulfonate) 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

barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
sodium 2-tridecylbenzenesulfonate
CID 23699607
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063
antimony(3+);tris(2-dodecylbenzenesulfonate)
CID 23463604

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2-heptatriacontylbenzenesulfonate)?
The IUPAC name of barium(2+);bis(2-heptatriacontylbenzenesulfonate) (CID 101306501) is barium(2+);bis(2-heptatriacontylbenzenesulfonate).
What is the SMILES notation for barium(2+);bis(2-heptatriacontylbenzenesulfonate)?
The canonical SMILES for barium(2+);bis(2-heptatriacontylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(2-heptatriacontylbenzenesulfonate)?
The InChIKey is OMELLOTXRTVPBW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C43H80O3S.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-40-37-38-41-43(42)47(44,45)46;/h2*37-38,40-41H,2-36,39H2,1H3,(H,44,45,46);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2-heptatriacontylbenzenesulfonate)?
barium(2+);bis(2-heptatriacontylbenzenesulfonate) has a molecular weight of 1489.67 g/mol, XLogP of 29.23, 74 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-heptatriacontylbenzenesulfonate) is sourced from PubChem (CID 101306501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).