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

C34H54BaO2 — CID 101292617

IUPACbarium(2+);bis(4-undecylphenolate)
SMILESCCCCCCCCCCCc1ccc([O-])cc1.CCCCCCCCCCCc1ccc([O-])cc1.[Ba+2]
InChIInChI=1S/2C17H28O.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(18)15-13-16;/h2*12-15,18H,2-11H2,1H3;/q;;+2/p-2
InChIKeyMFQHLEWANITDPZ-UHFFFAOYSA-L
MW632.13 g/mol
LogP9.29
Rot. Bonds20

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

barium(2+);bis(4-undecylphenolate) (PubChem CID 101292617) has the molecular formula C34H54BaO2 and a molecular weight of 632.13 g/mol. Its IUPAC name is barium(2+);bis(4-undecylphenolate).

Molecular Properties

Compound Namebarium(2+);bis(4-undecylphenolate)
PubChem CID101292617
Molecular FormulaC34H54BaO2
Molecular Weight632.13 g/mol
Exact Mass632.32
IUPAC Namebarium(2+);bis(4-undecylphenolate)
SMILESCCCCCCCCCCCc1ccc([O-])cc1.CCCCCCCCCCCc1ccc([O-])cc1.[Ba+2]
InChIInChI=1S/2C17H28O.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(18)15-13-16;/h2*12-15,18H,2-11H2,1H3;/q;;+2/p-2
InChIKeyMFQHLEWANITDPZ-UHFFFAOYSA-L
XLogP9.29
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.13
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze barium(2+);bis(4-undecylphenolate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cadmium(2+);bis(4-decylphenolate)
CID 101292611
potassium 4-nonylphenolate
CID 23694744
1-butyl-4-nonylbenzene
CID 59545302
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-methyl-4-octylbenzene
CID 11052746
barium(2+);hydride;4-nonylphenol
CID 173156845
barium(2+);bis(4-tetracontylbenzenesulfonate)
CID 101306566
barium(2+);bis(3-octylphenolate)
CID 101292599
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620
4-hexadecylaniline
CID 571906

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4-undecylphenolate)?
The IUPAC name of barium(2+);bis(4-undecylphenolate) (CID 101292617) is barium(2+);bis(4-undecylphenolate).
What is the SMILES notation for barium(2+);bis(4-undecylphenolate)?
The canonical SMILES for barium(2+);bis(4-undecylphenolate) is CCCCCCCCCCCc1ccc([O-])cc1.CCCCCCCCCCCc1ccc([O-])cc1.[Ba+2].
What is the InChIKey of barium(2+);bis(4-undecylphenolate)?
The InChIKey is MFQHLEWANITDPZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H28O.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(18)15-13-16;/h2*12-15,18H,2-11H2,1H3;/q;;+2/p-2.
What are the key properties of barium(2+);bis(4-undecylphenolate)?
barium(2+);bis(4-undecylphenolate) has a molecular weight of 632.13 g/mol, XLogP of 9.29, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(4-undecylphenolate) is sourced from PubChem (CID 101292617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).