barium(2+);bis(17-phenyloctadecanoate)

C48H78BaO4 — CID 101320102

IUPACbarium(2+);bis(17-phenyloctadecanoate)
SMILESCC(CCCCCCCCCCCCCCCC(=O)[O-])c1ccccc1.CC(CCCCCCCCCCCCCCCC(=O)[O-])c1ccccc1.[Ba+2]
InChIInChI=1S/2C24H40O2.Ba/c2*1-22(23-19-15-13-16-20-23)18-14-11-9-7-5-3-2-4-6-8-10-12-17-21-24(25)26;/h2*13,15-16,19-20,22H,2-12,14,17-18,21H2,1H3,(H,25,26);/q;;+2/p-2
InChIKeyMAIOVGSNNWQNSR-UHFFFAOYSA-L
MW856.48 g/mol
LogP12.40
Rot. Bonds34

About barium(2+);bis(17-phenyloctadecanoate)

barium(2+);bis(17-phenyloctadecanoate) (PubChem CID 101320102) has the molecular formula C48H78BaO4 and a molecular weight of 856.48 g/mol. Its IUPAC name is barium(2+);bis(17-phenyloctadecanoate).

Molecular Properties

Compound Namebarium(2+);bis(17-phenyloctadecanoate)
PubChem CID101320102
Molecular FormulaC48H78BaO4
Molecular Weight856.48 g/mol
Exact Mass856.50
IUPAC Namebarium(2+);bis(17-phenyloctadecanoate)
SMILESCC(CCCCCCCCCCCCCCCC(=O)[O-])c1ccccc1.CC(CCCCCCCCCCCCCCCC(=O)[O-])c1ccccc1.[Ba+2]
InChIInChI=1S/2C24H40O2.Ba/c2*1-22(23-19-15-13-16-20-23)18-14-11-9-7-5-3-2-4-6-8-10-12-17-21-24(25)26;/h2*13,15-16,19-20,22H,2-12,14,17-18,21H2,1H3,(H,25,26);/q;;+2/p-2
InChIKeyMAIOVGSNNWQNSR-UHFFFAOYSA-L
XLogP12.40
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.48
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze barium(2+);bis(17-phenyloctadecanoate) 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

barium(2+);bis(16-phenyloctadecanoate)
CID 101320100
barium(2+);bis(7-phenyloctadecanoate)
CID 101320086
barium(2+);bis(15-phenyloctadecanoate)
CID 101320098
calcium bis(14-phenyloctadecanoate)
CID 101320116
2,14-diphenylpentadecan-8-ol
CID 71175182
6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
CID 88815240
(3S)-3-phenylbutanoate
CID 6950118
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
barium(2+);bis(8-hydroxy-17-phenylmethoxyoctadecanoate)
CID 101300530
5-phenylhexyl hexanoate
CID 101292580
(1-ethyl-9-phenyldecyl)benzene
CID 154659486
7-hydroxyoctanoate
CID 20848985

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(17-phenyloctadecanoate)?
The IUPAC name of barium(2+);bis(17-phenyloctadecanoate) (CID 101320102) is barium(2+);bis(17-phenyloctadecanoate).
What is the SMILES notation for barium(2+);bis(17-phenyloctadecanoate)?
The canonical SMILES for barium(2+);bis(17-phenyloctadecanoate) is CC(CCCCCCCCCCCCCCCC(=O)[O-])c1ccccc1.CC(CCCCCCCCCCCCCCCC(=O)[O-])c1ccccc1.[Ba+2].
What is the InChIKey of barium(2+);bis(17-phenyloctadecanoate)?
The InChIKey is MAIOVGSNNWQNSR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H40O2.Ba/c2*1-22(23-19-15-13-16-20-23)18-14-11-9-7-5-3-2-4-6-8-10-12-17-21-24(25)26;/h2*13,15-16,19-20,22H,2-12,14,17-18,21H2,1H3,(H,25,26);/q;;+2/p-2.
What are the key properties of barium(2+);bis(17-phenyloctadecanoate)?
barium(2+);bis(17-phenyloctadecanoate) has a molecular weight of 856.48 g/mol, XLogP of 12.40, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(17-phenyloctadecanoate) is sourced from PubChem (CID 101320102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).