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

C52H78BaO6S2 — CID 101319474

IUPACbarium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)
SMILESCCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCC)c2c1.CCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCC)c2c1.[Ba+2]
InChIInChI=1S/2C26H40O3S.Ba/c2*1-3-5-7-9-11-13-15-22-17-18-23-19-20-26(30(27,28)29)24(25(23)21-22)16-14-12-10-8-6-4-2;/h2*17-21H,3-16H2,1-2H3,(H,27,28,29);/q;;+2/p-2
InChIKeyAWOYWYFKZPADSM-UHFFFAOYSA-L
MW1000.65 g/mol
LogP14.72
Rot. Bonds30

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

barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate) (PubChem CID 101319474) has the molecular formula C52H78BaO6S2 and a molecular weight of 1000.65 g/mol. Its IUPAC name is barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)
PubChem CID101319474
Molecular FormulaC52H78BaO6S2
Molecular Weight1000.65 g/mol
Exact Mass1000.43
IUPAC Namebarium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)
SMILESCCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCC)c2c1.CCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCC)c2c1.[Ba+2]
InChIInChI=1S/2C26H40O3S.Ba/c2*1-3-5-7-9-11-13-15-22-17-18-23-19-20-26(30(27,28)29)24(25(23)21-22)16-14-12-10-8-6-4-2;/h2*17-21H,3-16H2,1-2H3,(H,27,28,29);/q;;+2/p-2
InChIKeyAWOYWYFKZPADSM-UHFFFAOYSA-L
XLogP14.72
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.65
LogP ≤ 514.72
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 1,7-di(tetradecyl)naphthalene-2-sulfonate
CID 101325187
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
sodium 1,7-dioctylnaphthalene-2-sulfonate
CID 101325061
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764
barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101319556
calcium bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101325414
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113
barium(2+);bis(3,7-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317
calcium bis(3,7-dihexylnaphthalene-1-sulfonate)
CID 101324543
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)?
The IUPAC name of barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate) (CID 101319474) is barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate).
What is the SMILES notation for barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)?
The canonical SMILES for barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate) is CCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCC)c2c1.CCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCC)c2c1.[Ba+2].
What is the InChIKey of barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)?
The InChIKey is AWOYWYFKZPADSM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H40O3S.Ba/c2*1-3-5-7-9-11-13-15-22-17-18-23-19-20-26(30(27,28)29)24(25(23)21-22)16-14-12-10-8-6-4-2;/h2*17-21H,3-16H2,1-2H3,(H,27,28,29);/q;;+2/p-2.
What are the key properties of barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)?
barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate) has a molecular weight of 1000.65 g/mol, XLogP of 14.72, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101319474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).