barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)

C64H102BaO6S2 — CID 101319556

IUPACbarium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
SMILESCCCCCCCCCCCc1ccc2c(CCCCCCCCCCC)c(S(=O)(=O)[O-])ccc2c1.CCCCCCCCCCCc1ccc2c(CCCCCCCCCCC)c(S(=O)(=O)[O-])ccc2c1.[Ba+2]
InChIInChI=1S/2C32H52O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-28-23-25-30-29(27-28)24-26-32(36(33,34)35)31(30)22-20-18-16-14-12-10-8-6-4-2;/h2*23-27H,3-22H2,1-2H3,(H,33,34,35);/q;;+2/p-2
InChIKeyLCNXJNGDQWSIHH-UHFFFAOYSA-L
MW1168.98 g/mol
LogP19.40
Rot. Bonds42

About barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)

barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate) (PubChem CID 101319556) has the molecular formula C64H102BaO6S2 and a molecular weight of 1168.98 g/mol. Its IUPAC name is barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
PubChem CID101319556
Molecular FormulaC64H102BaO6S2
Molecular Weight1168.98 g/mol
Exact Mass1168.62
IUPAC Namebarium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
SMILESCCCCCCCCCCCc1ccc2c(CCCCCCCCCCC)c(S(=O)(=O)[O-])ccc2c1.CCCCCCCCCCCc1ccc2c(CCCCCCCCCCC)c(S(=O)(=O)[O-])ccc2c1.[Ba+2]
InChIInChI=1S/2C32H52O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-28-23-25-30-29(27-28)24-26-32(36(33,34)35)31(30)22-20-18-16-14-12-10-8-6-4-2;/h2*23-27H,3-22H2,1-2H3,(H,33,34,35);/q;;+2/p-2
InChIKeyLCNXJNGDQWSIHH-UHFFFAOYSA-L
XLogP19.40
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.98
LogP ≤ 519.40
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-dihexadecylnaphthalene-2-sulfonate)
CID 101319764
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(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(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 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-di(undecyl)naphthalene-2-sulfonate)?
The IUPAC name of barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate) (CID 101319556) is barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate).
What is the SMILES notation for barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)?
The canonical SMILES for barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate) is CCCCCCCCCCCc1ccc2c(CCCCCCCCCCC)c(S(=O)(=O)[O-])ccc2c1.CCCCCCCCCCCc1ccc2c(CCCCCCCCCCC)c(S(=O)(=O)[O-])ccc2c1.[Ba+2].
What is the InChIKey of barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)?
The InChIKey is LCNXJNGDQWSIHH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C32H52O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-28-23-25-30-29(27-28)24-26-32(36(33,34)35)31(30)22-20-18-16-14-12-10-8-6-4-2;/h2*23-27H,3-22H2,1-2H3,(H,33,34,35);/q;;+2/p-2.
What are the key properties of barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)?
barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate) has a molecular weight of 1168.98 g/mol, XLogP of 19.40, 42 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-di(undecyl)naphthalene-2-sulfonate) is sourced from PubChem (CID 101319556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).