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

C64H102BaO6S2 — CID 101319062

IUPACbarium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCCCCCCC)ccc2c1.CCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCCCCCCC)ccc2c1.[Ba+2]
InChIInChI=1S/2C32H52O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-28-23-26-31-30(27-28)25-24-29(32(31)36(33,34)35)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
InChIKeyQVCQOUWFUPXFBQ-UHFFFAOYSA-L
MW1168.98 g/mol
LogP19.40
Rot. Bonds42

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

barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate) (PubChem CID 101319062) has the molecular formula C64H102BaO6S2 and a molecular weight of 1168.98 g/mol. Its IUPAC name is barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate)
PubChem CID101319062
Molecular FormulaC64H102BaO6S2
Molecular Weight1168.98 g/mol
Exact Mass1168.62
IUPAC Namebarium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCCCCCCC)ccc2c1.CCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCCCCCCC)ccc2c1.[Ba+2]
InChIInChI=1S/2C32H52O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-28-23-26-31-30(27-28)25-24-29(32(31)36(33,34)35)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
InChIKeyQVCQOUWFUPXFBQ-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(2,6-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319305
sodium 2,6-dihexylnaphthalene-1-sulfonate
CID 101324254
barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)
CID 101319348
sodium 2,7-di(tetradecyl)naphthalene-1-sulfonate
CID 101324414
calcium bis(2,7-didecylnaphthalene-1-sulfonate)
CID 101324616
sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride
CID 173287771
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
barium(2+);bis(4,6-dioctadecylnaphthalene-2-sulfonate)
CID 101319866
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764
barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101319556
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate)?
The IUPAC name of barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate) (CID 101319062) is barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate).
What is the SMILES notation for barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate)?
The canonical SMILES for barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate) is CCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCCCCCCC)ccc2c1.CCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])c(CCCCCCCCCCC)ccc2c1.[Ba+2].
What is the InChIKey of barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate)?
The InChIKey is QVCQOUWFUPXFBQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C32H52O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-28-23-26-31-30(27-28)25-24-29(32(31)36(33,34)35)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(2,6-di(undecyl)naphthalene-1-sulfonate)?
barium(2+);bis(2,6-di(undecyl)naphthalene-1-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(2,6-di(undecyl)naphthalene-1-sulfonate) is sourced from PubChem (CID 101319062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).