barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)

C56H86BaO6S2 — CID 15173919

IUPACbarium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
SMILESCCCCCCCCCc1c(S(=O)(=O)[O-])cc2ccccc2c1CCCCCCCCC.CCCCCCCCCc1c(S(=O)(=O)[O-])cc2ccccc2c1CCCCCCCCC.[Ba+2]
InChIInChI=1S/2C28H44O3S.Ba/c2*1-3-5-7-9-11-13-15-21-26-25-20-18-17-19-24(25)23-28(32(29,30)31)27(26)22-16-14-12-10-8-6-4-2;/h2*17-20,23H,3-16,21-22H2,1-2H3,(H,29,30,31);/q;;+2/p-2
InChIKeyTYKURPIOEXCVHN-UHFFFAOYSA-L
MW1056.76 g/mol
LogP16.28
Rot. Bonds34

About barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)

barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate) (PubChem CID 15173919) has the molecular formula C56H86BaO6S2 and a molecular weight of 1056.76 g/mol. Its IUPAC name is barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
PubChem CID15173919
Molecular FormulaC56H86BaO6S2
Molecular Weight1056.76 g/mol
Exact Mass1056.49
IUPAC Namebarium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
SMILESCCCCCCCCCc1c(S(=O)(=O)[O-])cc2ccccc2c1CCCCCCCCC.CCCCCCCCCc1c(S(=O)(=O)[O-])cc2ccccc2c1CCCCCCCCC.[Ba+2]
InChIInChI=1S/2C28H44O3S.Ba/c2*1-3-5-7-9-11-13-15-21-26-25-20-18-17-19-24(25)23-28(32(29,30)31)27(26)22-16-14-12-10-8-6-4-2;/h2*17-20,23H,3-16,21-22H2,1-2H3,(H,29,30,31);/q;;+2/p-2
InChIKeyTYKURPIOEXCVHN-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 3,4-di(tridecyl)naphthalene-2-sulfonate
CID 101325168
potassium 3,4-dibutylnaphthalene-2-sulfonate
CID 101323901
3,4-dihexylnaphthalene-2-sulfonic acid
CID 101319395
calcium bis(1-nonylnaphthalene-2-sulfonate)
CID 101317382
sodium 1-pentylnaphthalene-2-sulfonate
CID 101315157
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966
bis(1,4-di(nonyl)naphthalene-2-sulfonate);lead(2+)
CID 101310054
barium(2+);bis(3,4-dioctadecylnaphthalene-1-sulfonate)
CID 101319352
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
zinc bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101310013
calcium bis(3-decylnaphthalene-1-sulfonate)
CID 101317390
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)?
The IUPAC name of barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate) (CID 15173919) is barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate).
What is the SMILES notation for barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)?
The canonical SMILES for barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate) is CCCCCCCCCc1c(S(=O)(=O)[O-])cc2ccccc2c1CCCCCCCCC.CCCCCCCCCc1c(S(=O)(=O)[O-])cc2ccccc2c1CCCCCCCCC.[Ba+2].
What is the InChIKey of barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)?
The InChIKey is TYKURPIOEXCVHN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H44O3S.Ba/c2*1-3-5-7-9-11-13-15-21-26-25-20-18-17-19-24(25)23-28(32(29,30)31)27(26)22-16-14-12-10-8-6-4-2;/h2*17-20,23H,3-16,21-22H2,1-2H3,(H,29,30,31);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)?
barium(2+);bis(3,4-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(3,4-di(nonyl)naphthalene-2-sulfonate) is sourced from PubChem (CID 15173919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).