barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate)

C34H28BaCl4N2O4 — CID 88775924

IUPACbarium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate)
SMILESC=CCN(c1ccccc1CC(=O)[O-])c1c(Cl)cccc1Cl.C=CCN(c1ccccc1CC(=O)[O-])c1c(Cl)cccc1Cl.[Ba+2]
InChIInChI=1S/2C17H15Cl2NO2.Ba/c2*1-2-10-20(17-13(18)7-5-8-14(17)19)15-9-4-3-6-12(15)11-16(21)22;/h2*2-9H,1,10-11H2,(H,21,22);/q;;+2/p-2
InChIKeyGZTLUSRNBMWWCK-UHFFFAOYSA-L
MW807.75 g/mol
LogP6.84
Rot. Bonds12

About barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate)

barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate) (PubChem CID 88775924) has the molecular formula C34H28BaCl4N2O4 and a molecular weight of 807.75 g/mol. Its IUPAC name is barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate).

Molecular Properties

Compound Namebarium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate)
PubChem CID88775924
Molecular FormulaC34H28BaCl4N2O4
Molecular Weight807.75 g/mol
Exact Mass805.99
IUPAC Namebarium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate)
SMILESC=CCN(c1ccccc1CC(=O)[O-])c1c(Cl)cccc1Cl.C=CCN(c1ccccc1CC(=O)[O-])c1c(Cl)cccc1Cl.[Ba+2]
InChIInChI=1S/2C17H15Cl2NO2.Ba/c2*1-2-10-20(17-13(18)7-5-8-14(17)19)15-9-4-3-6-12(15)11-16(21)22;/h2*2-9H,1,10-11H2,(H,21,22);/q;;+2/p-2
InChIKeyGZTLUSRNBMWWCK-UHFFFAOYSA-L
XLogP6.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.75
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

magnesium;2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetic acid;hydride
CID 173440972
2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid
CID 54370077
potassium 2-[2-(3-chloro-2-methylanilino)phenyl]acetate
CID 163956747
2-[2-(2-bromo-6-chloroanilino)phenyl]acetate
CID 71777020
3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid
CID 82317554
3-[(2-chlorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108897654
sodium 2-(2,6-dichlorophenyl)acetate
CID 153409108
2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium
CID 15917937
3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 82328005
2-[[2-(2-chlorophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 79262056
sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate
CID 23706985
2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid
CID 79265430

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate)?
The IUPAC name of barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate) (CID 88775924) is barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate).
What is the SMILES notation for barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate)?
The canonical SMILES for barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate) is C=CCN(c1ccccc1CC(=O)[O-])c1c(Cl)cccc1Cl.C=CCN(c1ccccc1CC(=O)[O-])c1c(Cl)cccc1Cl.[Ba+2].
What is the InChIKey of barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate)?
The InChIKey is GZTLUSRNBMWWCK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H15Cl2NO2.Ba/c2*1-2-10-20(17-13(18)7-5-8-14(17)19)15-9-4-3-6-12(15)11-16(21)22;/h2*2-9H,1,10-11H2,(H,21,22);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate)?
barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate) has a molecular weight of 807.75 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate) is sourced from PubChem (CID 88775924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).