barium(2+);bis(4-dodecylphenolate)

C36H58BaO2 — CID 18691692

IUPACbarium(2+);bis(4-dodecylphenolate)
SMILESCCCCCCCCCCCCc1ccc([O-])cc1.CCCCCCCCCCCCc1ccc([O-])cc1.[Ba+2]
InChIInChI=1S/2C18H30O.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;/h2*13-16,19H,2-12H2,1H3;/q;;+2/p-2
InChIKeyALOLCXGUQMXLCJ-UHFFFAOYSA-L
MW660.19 g/mol
LogP10.07
Rot. Bonds22

About barium(2+);bis(4-dodecylphenolate)

barium(2+);bis(4-dodecylphenolate) (PubChem CID 18691692) has the molecular formula C36H58BaO2 and a molecular weight of 660.19 g/mol. Its IUPAC name is barium(2+);bis(4-dodecylphenolate).

Molecular Properties

Compound Namebarium(2+);bis(4-dodecylphenolate)
PubChem CID18691692
Molecular FormulaC36H58BaO2
Molecular Weight660.19 g/mol
Exact Mass660.35
IUPAC Namebarium(2+);bis(4-dodecylphenolate)
SMILESCCCCCCCCCCCCc1ccc([O-])cc1.CCCCCCCCCCCCc1ccc([O-])cc1.[Ba+2]
InChIInChI=1S/2C18H30O.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;/h2*13-16,19H,2-12H2,1H3;/q;;+2/p-2
InChIKeyALOLCXGUQMXLCJ-UHFFFAOYSA-L
XLogP10.07
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.19
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4-dodecylphenolate)?
The IUPAC name of barium(2+);bis(4-dodecylphenolate) (CID 18691692) is barium(2+);bis(4-dodecylphenolate).
What is the SMILES notation for barium(2+);bis(4-dodecylphenolate)?
The canonical SMILES for barium(2+);bis(4-dodecylphenolate) is CCCCCCCCCCCCc1ccc([O-])cc1.CCCCCCCCCCCCc1ccc([O-])cc1.[Ba+2].
What is the InChIKey of barium(2+);bis(4-dodecylphenolate)?
The InChIKey is ALOLCXGUQMXLCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H30O.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;/h2*13-16,19H,2-12H2,1H3;/q;;+2/p-2.
What are the key properties of barium(2+);bis(4-dodecylphenolate)?
barium(2+);bis(4-dodecylphenolate) has a molecular weight of 660.19 g/mol, XLogP of 10.07, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(4-dodecylphenolate) is sourced from PubChem (CID 18691692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).