barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)

C68H110BaO6S2 — CID 101319624

IUPACbarium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
SMILESCCCCCCCCCCCCc1ccc(CCCCCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCCCCCCCCc1ccc(CCCCCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.[Ba+2]
InChIInChI=1S/2C34H56O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-30-25-26-31(24-22-20-18-16-14-12-10-8-6-4-2)34-29-32(38(35,36)37)27-28-33(30)34;/h2*25-29H,3-24H2,1-2H3,(H,35,36,37);/q;;+2/p-2
InChIKeyRGEDGGLHYSMMFY-UHFFFAOYSA-L
MW1225.08 g/mol
LogP20.96
Rot. Bonds46

About barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)

barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate) (PubChem CID 101319624) has the molecular formula C68H110BaO6S2 and a molecular weight of 1225.08 g/mol. Its IUPAC name is barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
PubChem CID101319624
Molecular FormulaC68H110BaO6S2
Molecular Weight1225.08 g/mol
Exact Mass1224.68
IUPAC Namebarium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
SMILESCCCCCCCCCCCCc1ccc(CCCCCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCCCCCCCCc1ccc(CCCCCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.[Ba+2]
InChIInChI=1S/2C34H56O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-30-25-26-31(24-22-20-18-16-14-12-10-8-6-4-2)34-29-32(38(35,36)37)27-28-33(30)34;/h2*25-29H,3-24H2,1-2H3,(H,35,36,37);/q;;+2/p-2
InChIKeyRGEDGGLHYSMMFY-UHFFFAOYSA-L
XLogP20.96
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.08
LogP ≤ 520.96
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

CID 101310112
CID 101310112
potassium 5,8-dihexylnaphthalene-2-sulfonate
CID 101323985
calcium bis(5,8-dipentylnaphthalene-2-sulfonate)
CID 101325305
barium(2+);bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101319618
calcium bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101325446
sodium 4,8-dipentylnaphthalene-2-sulfonate
CID 101325008
potassium 7,8-didodecylnaphthalene-2-sulfonate
CID 101324114
barium(2+);bis(6,8-dioctylnaphthalene-2-sulfonate)
CID 101319504
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
barium(2+);bis(4,6-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319200
potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
CID 101324151
barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319202

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)?
The IUPAC name of barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate) (CID 101319624) is barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate).
What is the SMILES notation for barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)?
The canonical SMILES for barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate) is CCCCCCCCCCCCc1ccc(CCCCCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCCCCCCCCc1ccc(CCCCCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.[Ba+2].
What is the InChIKey of barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)?
The InChIKey is RGEDGGLHYSMMFY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H56O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-30-25-26-31(24-22-20-18-16-14-12-10-8-6-4-2)34-29-32(38(35,36)37)27-28-33(30)34;/h2*25-29H,3-24H2,1-2H3,(H,35,36,37);/q;;+2/p-2.
What are the key properties of barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)?
barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate) has a molecular weight of 1225.08 g/mol, XLogP of 20.96, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101319624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).