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

C36H68BaCl2O4 — CID 101278140

IUPACbarium(2+);bis(4-chlorooctadecanoate)
SMILESCCCCCCCCCCCCCCC(Cl)CCC(=O)[O-].CCCCCCCCCCCCCCC(Cl)CCC(=O)[O-].[Ba+2]
InChIInChI=1S/2C18H35ClO2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21;/h2*17H,2-16H2,1H3,(H,20,21);/q;;+2/p-2
InChIKeyGQIRTJSPHAQPAY-UHFFFAOYSA-L
MW773.17 g/mol
LogP10.05
Rot. Bonds32

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

barium(2+);bis(4-chlorooctadecanoate) (PubChem CID 101278140) has the molecular formula C36H68BaCl2O4 and a molecular weight of 773.17 g/mol. Its IUPAC name is barium(2+);bis(4-chlorooctadecanoate).

Molecular Properties

Compound Namebarium(2+);bis(4-chlorooctadecanoate)
PubChem CID101278140
Molecular FormulaC36H68BaCl2O4
Molecular Weight773.17 g/mol
Exact Mass772.35
IUPAC Namebarium(2+);bis(4-chlorooctadecanoate)
SMILESCCCCCCCCCCCCCCC(Cl)CCC(=O)[O-].CCCCCCCCCCCCCCC(Cl)CCC(=O)[O-].[Ba+2]
InChIInChI=1S/2C18H35ClO2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21;/h2*17H,2-16H2,1H3,(H,20,21);/q;;+2/p-2
InChIKeyGQIRTJSPHAQPAY-UHFFFAOYSA-L
XLogP10.05
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.17
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

17-chlorotritriacontane
CID 87852962
sodium;chloroform;octadecanoate
CID 135326367
barium(2+);bis(icosanoate)
CID 6451429
2-chlorooctadecan-1-ol
CID 14984660
5-hydroxyoctadecanoate
CID 126456525
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168
methyl 12-chloroicosanoate
CID 100938376
methyl 13-chlorooctadecanoate
CID 13234952
methyl 11-chlorohexadecanoate
CID 13234969
4-chloropentadecane
CID 63459834
CID 23623890
CID 23623890
octadecanoate
CID 3033836

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4-chlorooctadecanoate)?
The IUPAC name of barium(2+);bis(4-chlorooctadecanoate) (CID 101278140) is barium(2+);bis(4-chlorooctadecanoate).
What is the SMILES notation for barium(2+);bis(4-chlorooctadecanoate)?
The canonical SMILES for barium(2+);bis(4-chlorooctadecanoate) is CCCCCCCCCCCCCCC(Cl)CCC(=O)[O-].CCCCCCCCCCCCCCC(Cl)CCC(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(4-chlorooctadecanoate)?
The InChIKey is GQIRTJSPHAQPAY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H35ClO2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21;/h2*17H,2-16H2,1H3,(H,20,21);/q;;+2/p-2.
What are the key properties of barium(2+);bis(4-chlorooctadecanoate)?
barium(2+);bis(4-chlorooctadecanoate) has a molecular weight of 773.17 g/mol, XLogP of 10.05, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(4-chlorooctadecanoate) is sourced from PubChem (CID 101278140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).