barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)

C92H158BaO6S2 — CID 101319348

IUPACbarium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCCCc1ccc2ccc(CCCCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])c2c1.CCCCCCCCCCCCCCCCCCc1ccc2ccc(CCCCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])c2c1.[Ba+2]
InChIInChI=1S/2C46H80O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-37-38-43-39-40-44(46(45(43)41-42)50(47,48)49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*37-41H,3-36H2,1-2H3,(H,47,48,49);/q;;+2/p-2
InChIKeyZVMFKXRFLZDCSD-UHFFFAOYSA-L
MW1561.73 g/mol
LogP30.32
Rot. Bonds70

About barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)

barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate) (PubChem CID 101319348) has the molecular formula C92H158BaO6S2 and a molecular weight of 1561.73 g/mol. Its IUPAC name is barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)
PubChem CID101319348
Molecular FormulaC92H158BaO6S2
Molecular Weight1561.73 g/mol
Exact Mass1561.06
IUPAC Namebarium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCCCc1ccc2ccc(CCCCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])c2c1.CCCCCCCCCCCCCCCCCCc1ccc2ccc(CCCCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])c2c1.[Ba+2]
InChIInChI=1S/2C46H80O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-37-38-43-39-40-44(46(45(43)41-42)50(47,48)49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*37-41H,3-36H2,1-2H3,(H,47,48,49);/q;;+2/p-2
InChIKeyZVMFKXRFLZDCSD-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'}

Analyze barium(2+);bis(2,7-dioctadecylnaphthalene-1-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 2,7-di(tetradecyl)naphthalene-1-sulfonate
CID 101324414
calcium bis(2,7-didecylnaphthalene-1-sulfonate)
CID 101324616
barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate)
CID 101319062
barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319305
sodium 2,6-dihexylnaphthalene-1-sulfonate
CID 101324254
2,7-di(heptadecyl)naphthalene-1-sulfonic acid
CID 101319308
barium(2+);bis(4,6-dioctadecylnaphthalene-2-sulfonate)
CID 101319866
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
barium(2+);bis(4,6-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319200
sodium 4,6-dihexylnaphthalene-2-sulfonate
CID 101325027
barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319202

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)?
The IUPAC name of barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate) (CID 101319348) is barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate).
What is the SMILES notation for barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)?
The canonical SMILES for barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate) is CCCCCCCCCCCCCCCCCCc1ccc2ccc(CCCCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])c2c1.CCCCCCCCCCCCCCCCCCc1ccc2ccc(CCCCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])c2c1.[Ba+2].
What is the InChIKey of barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)?
The InChIKey is ZVMFKXRFLZDCSD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C46H80O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-37-38-43-39-40-44(46(45(43)41-42)50(47,48)49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*37-41H,3-36H2,1-2H3,(H,47,48,49);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)?
barium(2+);bis(2,7-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(2,7-dioctadecylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101319348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).