barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)

C80H134BaO6S2 — CID 101319732

IUPACbarium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)
SMILESCCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCC)cc2c1.CCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCC)cc2c1.[Ba+2]
InChIInChI=1S/2C40H68O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-31-32-37-35-40(44(41,42)43)38(34-39(37)33-36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*31-35H,3-30H2,1-2H3,(H,41,42,43);/q;;+2/p-2
InChIKeyKEAUQICVAQVJLT-UHFFFAOYSA-L
MW1393.41 g/mol
LogP25.64
Rot. Bonds58

About barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)

barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate) (PubChem CID 101319732) has the molecular formula C80H134BaO6S2 and a molecular weight of 1393.41 g/mol. Its IUPAC name is barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)
PubChem CID101319732
Molecular FormulaC80H134BaO6S2
Molecular Weight1393.41 g/mol
Exact Mass1392.87
IUPAC Namebarium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)
SMILESCCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCC)cc2c1.CCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCC)cc2c1.[Ba+2]
InChIInChI=1S/2C40H68O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-31-32-37-35-40(44(41,42)43)38(34-39(37)33-36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*31-35H,3-30H2,1-2H3,(H,41,42,43);/q;;+2/p-2
InChIKeyKEAUQICVAQVJLT-UHFFFAOYSA-L
XLogP25.64
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001393.41
LogP ≤ 525.64
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

potassium 3,7-di(undecyl)naphthalene-2-sulfonate
CID 101324082
potassium 3,7-diheptylnaphthalene-2-sulfonate
CID 101323998
potassium 3,7-didodecylnaphthalene-2-sulfonate
CID 101324103
calcium bis(3,7-dibutylnaphthalene-2-sulfonate)
CID 101325276
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113
barium(2+);bis(3,7-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317
barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
CID 101319444
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764
barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319305
barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101319556

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)?
The IUPAC name of barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate) (CID 101319732) is barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate).
What is the SMILES notation for barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)?
The canonical SMILES for barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate) is CCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCC)cc2c1.CCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])c(CCCCCCCCCCCCCCC)cc2c1.[Ba+2].
What is the InChIKey of barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)?
The InChIKey is KEAUQICVAQVJLT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C40H68O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-31-32-37-35-40(44(41,42)43)38(34-39(37)33-36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*31-35H,3-30H2,1-2H3,(H,41,42,43);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)?
barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate) has a molecular weight of 1393.41 g/mol, XLogP of 25.64, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate) is sourced from PubChem (CID 101319732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).