barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)

C56H86BaO6S2 — CID 101309955

IUPACbarium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cccc2c1CCCCCCCCC.CCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cccc2c1CCCCCCCCC.[Ba+2]
InChIInChI=1S/2C28H44O3S.Ba/c2*1-3-5-7-9-11-13-15-18-24-22-23-27-26(20-17-21-28(27)32(29,30)31)25(24)19-16-14-12-10-8-6-4-2;/h2*17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31);/q;;+2/p-2
InChIKeyJSQNRLQGBKVWAE-UHFFFAOYSA-L
MW1056.76 g/mol
LogP16.28
Rot. Bonds34

About barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)

barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate) (PubChem CID 101309955) has the molecular formula C56H86BaO6S2 and a molecular weight of 1056.76 g/mol. Its IUPAC name is barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)
PubChem CID101309955
Molecular FormulaC56H86BaO6S2
Molecular Weight1056.76 g/mol
Exact Mass1056.49
IUPAC Namebarium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cccc2c1CCCCCCCCC.CCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cccc2c1CCCCCCCCC.[Ba+2]
InChIInChI=1S/2C28H44O3S.Ba/c2*1-3-5-7-9-11-13-15-18-24-22-23-27-26(20-17-21-28(27)32(29,30)31)25(24)19-16-14-12-10-8-6-4-2;/h2*17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31);/q;;+2/p-2
InChIKeyJSQNRLQGBKVWAE-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

sodium 5,6-di(tetradecyl)naphthalene-1-sulfonate
CID 101324425
sodium 5,6-didecylnaphthalene-1-sulfonate
CID 101324343
barium(2+);bis(3,4-dioctadecylnaphthalene-1-sulfonate)
CID 101319352
5,6-di(nonyl)naphthalene-1-sulfonic acid
CID 101309956
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
barium(2+);bis(1,5-dioctylnaphthalene-2-sulfonate)
CID 101319470
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
potassium 2,3-didodecylbenzenesulfonate
CID 23709137
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
potassium 1,5-di(tridecyl)naphthalene-2-sulfonate
CID 101324117
sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101
sodium 4-tridecylnaphthalene-1-sulfonate
CID 101317059

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)?
The IUPAC name of barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate) (CID 101309955) is barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate).
What is the SMILES notation for barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)?
The canonical SMILES for barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate) is CCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cccc2c1CCCCCCCCC.CCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cccc2c1CCCCCCCCC.[Ba+2].
What is the InChIKey of barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)?
The InChIKey is JSQNRLQGBKVWAE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H44O3S.Ba/c2*1-3-5-7-9-11-13-15-18-24-22-23-27-26(20-17-21-28(27)32(29,30)31)25(24)19-16-14-12-10-8-6-4-2;/h2*17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31);/q;;+2/p-2.
What are the key properties of barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)?
barium(2+);bis(5,6-di(nonyl)naphthalene-1-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(5,6-di(nonyl)naphthalene-1-sulfonate) is sourced from PubChem (CID 101309955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).