barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)

C56H86BaO6S2 — CID 101309966

IUPACbarium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
SMILESCCCCCCCCCc1cc2ccccc2c(CCCCCCCCC)c1S(=O)(=O)[O-].CCCCCCCCCc1cc2ccccc2c(CCCCCCCCC)c1S(=O)(=O)[O-].[Ba+2]
InChIInChI=1S/2C28H44O3S.Ba/c2*1-3-5-7-9-11-13-15-20-25-23-24-19-17-18-21-26(24)27(28(25)32(29,30)31)22-16-14-12-10-8-6-4-2;/h2*17-19,21,23H,3-16,20,22H2,1-2H3,(H,29,30,31);/q;;+2/p-2
InChIKeyXJZVSZHPRJOCFG-UHFFFAOYSA-L
MW1056.76 g/mol
LogP16.28
Rot. Bonds34

About barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)

barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate) (PubChem CID 101309966) has the molecular formula C56H86BaO6S2 and a molecular weight of 1056.76 g/mol. Its IUPAC name is barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
PubChem CID101309966
Molecular FormulaC56H86BaO6S2
Molecular Weight1056.76 g/mol
Exact Mass1056.49
IUPAC Namebarium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
SMILESCCCCCCCCCc1cc2ccccc2c(CCCCCCCCC)c1S(=O)(=O)[O-].CCCCCCCCCc1cc2ccccc2c(CCCCCCCCC)c1S(=O)(=O)[O-].[Ba+2]
InChIInChI=1S/2C28H44O3S.Ba/c2*1-3-5-7-9-11-13-15-20-25-23-24-19-17-18-21-26(24)27(28(25)32(29,30)31)22-16-14-12-10-8-6-4-2;/h2*17-19,21,23H,3-16,20,22H2,1-2H3,(H,29,30,31);/q;;+2/p-2
InChIKeyXJZVSZHPRJOCFG-UHFFFAOYSA-L
XLogP16.28
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.76
LogP ≤ 516.28
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

calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
zinc bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101310013
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
CID 15173919
barium(2+);bis(2,4-diheptylnaphthalene-1-sulfonate)
CID 101318938
sodium 3,4-di(tridecyl)naphthalene-2-sulfonate
CID 101325168
calcium bis(2,4-dihexylnaphthalene-1-sulfonate)
CID 101324535
potassium 2,4-di(tridecyl)naphthalene-1-sulfonate
CID 101322693

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)?
The IUPAC name of barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate) (CID 101309966) is barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate).
What is the SMILES notation for barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)?
The canonical SMILES for barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate) is CCCCCCCCCc1cc2ccccc2c(CCCCCCCCC)c1S(=O)(=O)[O-].CCCCCCCCCc1cc2ccccc2c(CCCCCCCCC)c1S(=O)(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)?
The InChIKey is XJZVSZHPRJOCFG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H44O3S.Ba/c2*1-3-5-7-9-11-13-15-20-25-23-24-19-17-18-21-26(24)27(28(25)32(29,30)31)22-16-14-12-10-8-6-4-2;/h2*17-19,21,23H,3-16,20,22H2,1-2H3,(H,29,30,31);/q;;+2/p-2.
What are the key properties of barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)?
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate) has a molecular weight of 1056.76 g/mol, XLogP of 16.28, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate) is sourced from PubChem (CID 101309966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).