barium(2+);bis(2-nonylphenolate)

C30H46BaO2 — CID 14029936

IUPACbarium(2+);bis(2-nonylphenolate)
SMILESCCCCCCCCCc1ccccc1[O-].CCCCCCCCCc1ccccc1[O-].[Ba+2]
InChIInChI=1S/2C15H24O.Ba/c2*1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;/h2*9-10,12-13,16H,2-8,11H2,1H3;/q;;+2/p-2
InChIKeySBMJKCDBJMFHGS-UHFFFAOYSA-L
MW576.02 g/mol
LogP7.73
Rot. Bonds16

About barium(2+);bis(2-nonylphenolate)

barium(2+);bis(2-nonylphenolate) (PubChem CID 14029936) has the molecular formula C30H46BaO2 and a molecular weight of 576.02 g/mol. Its IUPAC name is barium(2+);bis(2-nonylphenolate).

Molecular Properties

Compound Namebarium(2+);bis(2-nonylphenolate)
PubChem CID14029936
Molecular FormulaC30H46BaO2
Molecular Weight576.02 g/mol
Exact Mass576.26
IUPAC Namebarium(2+);bis(2-nonylphenolate)
SMILESCCCCCCCCCc1ccccc1[O-].CCCCCCCCCc1ccccc1[O-].[Ba+2]
InChIInChI=1S/2C15H24O.Ba/c2*1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;/h2*9-10,12-13,16H,2-8,11H2,1H3;/q;;+2/p-2
InChIKeySBMJKCDBJMFHGS-UHFFFAOYSA-L
XLogP7.73
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.02
LogP ≤ 57.73
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(2-nonylphenolate)?
The IUPAC name of barium(2+);bis(2-nonylphenolate) (CID 14029936) is barium(2+);bis(2-nonylphenolate).
What is the SMILES notation for barium(2+);bis(2-nonylphenolate)?
The canonical SMILES for barium(2+);bis(2-nonylphenolate) is CCCCCCCCCc1ccccc1[O-].CCCCCCCCCc1ccccc1[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(2-nonylphenolate)?
The InChIKey is SBMJKCDBJMFHGS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H24O.Ba/c2*1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;/h2*9-10,12-13,16H,2-8,11H2,1H3;/q;;+2/p-2.
What are the key properties of barium(2+);bis(2-nonylphenolate)?
barium(2+);bis(2-nonylphenolate) has a molecular weight of 576.02 g/mol, XLogP of 7.73, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-nonylphenolate) is sourced from PubChem (CID 14029936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).