barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)

C84H142BaO6S2 — CID 101319764

IUPACbarium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
SMILESCCCCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])ccc2c1.CCCCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])ccc2c1.[Ba+2]
InChIInChI=1S/2C42H72O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-33-35-40-39(37-38)34-36-42(46(43,44)45)41(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*33-37H,3-32H2,1-2H3,(H,43,44,45);/q;;+2/p-2
InChIKeyQDRBBZVCTXLJDV-UHFFFAOYSA-L
MW1449.52 g/mol
LogP27.20
Rot. Bonds62

About barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)

barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate) (PubChem CID 101319764) has the molecular formula C84H142BaO6S2 and a molecular weight of 1449.52 g/mol. Its IUPAC name is barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
PubChem CID101319764
Molecular FormulaC84H142BaO6S2
Molecular Weight1449.52 g/mol
Exact Mass1448.93
IUPAC Namebarium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
SMILESCCCCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])ccc2c1.CCCCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])ccc2c1.[Ba+2]
InChIInChI=1S/2C42H72O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-33-35-40-39(37-38)34-36-42(46(43,44)45)41(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*33-37H,3-32H2,1-2H3,(H,43,44,45);/q;;+2/p-2
InChIKeyQDRBBZVCTXLJDV-UHFFFAOYSA-L
XLogP27.20
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds62
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001449.52
LogP ≤ 527.20
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(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101319556
calcium bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101325414
barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)
CID 101319474
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate
CID 101325187
sodium 1,7-dioctylnaphthalene-2-sulfonate
CID 101325061
barium(2+);bis(3,7-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113
calcium bis(3,7-dihexylnaphthalene-1-sulfonate)
CID 101324543
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)?
The IUPAC name of barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate) (CID 101319764) is barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate).
What is the SMILES notation for barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)?
The canonical SMILES for barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate) is CCCCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])ccc2c1.CCCCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])ccc2c1.[Ba+2].
What is the InChIKey of barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)?
The InChIKey is QDRBBZVCTXLJDV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C42H72O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-33-35-40-39(37-38)34-36-42(46(43,44)45)41(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*33-37H,3-32H2,1-2H3,(H,43,44,45);/q;;+2/p-2.
What are the key properties of barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)?
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate) has a molecular weight of 1449.52 g/mol, XLogP of 27.20, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101319764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).