barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)

C88H150BaO6S2 — CID 101319305

IUPACbarium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCCCC)ccc2c1.CCCCCCCCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCCCC)ccc2c1.[Ba+2]
InChIInChI=1S/2C44H76O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-35-38-43-42(39-40)37-36-41(44(43)48(45,46)47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*35-39H,3-34H2,1-2H3,(H,45,46,47);/q;;+2/p-2
InChIKeyYDRHSJFAHUZWOG-UHFFFAOYSA-L
MW1505.62 g/mol
LogP28.76
Rot. Bonds66

About barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)

barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate) (PubChem CID 101319305) has the molecular formula C88H150BaO6S2 and a molecular weight of 1505.62 g/mol. Its IUPAC name is barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)
PubChem CID101319305
Molecular FormulaC88H150BaO6S2
Molecular Weight1505.62 g/mol
Exact Mass1504.99
IUPAC Namebarium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCCCC)ccc2c1.CCCCCCCCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCCCC)ccc2c1.[Ba+2]
InChIInChI=1S/2C44H76O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-35-38-43-42(39-40)37-36-41(44(43)48(45,46)47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*35-39H,3-34H2,1-2H3,(H,45,46,47);/q;;+2/p-2
InChIKeyYDRHSJFAHUZWOG-UHFFFAOYSA-L
XLogP28.76
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001505.62
LogP ≤ 528.76
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

barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate)
CID 101319062
sodium 2,6-dihexylnaphthalene-1-sulfonate
CID 101324254
barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)
CID 101319348
calcium bis(2,7-didecylnaphthalene-1-sulfonate)
CID 101324616
sodium 2,7-di(tetradecyl)naphthalene-1-sulfonate
CID 101324414
sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride
CID 173287771
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
barium(2+);bis(4,6-dioctadecylnaphthalene-2-sulfonate)
CID 101319866
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764
barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101319556
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)?
The IUPAC name of barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate) (CID 101319305) is barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate).
What is the SMILES notation for barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)?
The canonical SMILES for barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate) is CCCCCCCCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCCCC)ccc2c1.CCCCCCCCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCCCC)ccc2c1.[Ba+2].
What is the InChIKey of barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)?
The InChIKey is YDRHSJFAHUZWOG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C44H76O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-35-38-43-42(39-40)37-36-41(44(43)48(45,46)47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*35-39H,3-34H2,1-2H3,(H,45,46,47);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)?
barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate) has a molecular weight of 1505.62 g/mol, XLogP of 28.76, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate) is sourced from PubChem (CID 101319305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).