barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)

C68H110BaO6S2 — CID 101319113

IUPACbarium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCCCCCCC)ccc2c1.CCCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCCCCCCC)ccc2c1.[Ba+2]
InChIInChI=1S/2C34H56O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-30-25-26-32-27-31(29-34(33(32)28-30)38(35,36)37)24-22-20-18-16-14-12-10-8-6-4-2;/h2*25-29H,3-24H2,1-2H3,(H,35,36,37);/q;;+2/p-2
InChIKeyOJSDMJYSUGVDGY-UHFFFAOYSA-L
MW1225.08 g/mol
LogP20.96
Rot. Bonds46

About barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)

barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate) (PubChem CID 101319113) has the molecular formula C68H110BaO6S2 and a molecular weight of 1225.08 g/mol. Its IUPAC name is barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
PubChem CID101319113
Molecular FormulaC68H110BaO6S2
Molecular Weight1225.08 g/mol
Exact Mass1224.68
IUPAC Namebarium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
SMILESCCCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCCCCCCC)ccc2c1.CCCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCCCCCCC)ccc2c1.[Ba+2]
InChIInChI=1S/2C34H56O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-30-25-26-32-27-31(29-34(33(32)28-30)38(35,36)37)24-22-20-18-16-14-12-10-8-6-4-2;/h2*25-29H,3-24H2,1-2H3,(H,35,36,37);/q;;+2/p-2
InChIKeyOJSDMJYSUGVDGY-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

barium(2+);bis(3,7-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317
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
calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)
CID 101324601
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336
calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
CID 101324641
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764
barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101319556
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)?
The IUPAC name of barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate) (CID 101319113) is barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate).
What is the SMILES notation for barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)?
The canonical SMILES for barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate) is CCCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCCCCCCC)ccc2c1.CCCCCCCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCCCCCCC)ccc2c1.[Ba+2].
What is the InChIKey of barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)?
The InChIKey is OJSDMJYSUGVDGY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H56O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-30-25-26-32-27-31(29-34(33(32)28-30)38(35,36)37)24-22-20-18-16-14-12-10-8-6-4-2;/h2*25-29H,3-24H2,1-2H3,(H,35,36,37);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)?
barium(2+);bis(3,7-didodecylnaphthalene-1-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(3,7-didodecylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101319113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).