dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate

C24H31NO4Sn — CID 46192093

IUPACdibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate
SMILESCCCC[Sn+2]CCCC.COc1ccc(/C=N/[C@H](C(=O)[O-])c2ccccc2)c([O-])c1
InChIInChI=1S/C16H15NO4.2C4H9.Sn/c1-21-13-8-7-12(14(18)9-13)10-17-15(16(19)20)11-5-3-2-4-6-11;2*1-3-4-2;/h2-10,15,18H,1H3,(H,19,20);2*1,3-4H2,2H3;/q;;;+2/p-2/b17-10+;;;/t15-;;;/m0.../s1
InChIKeyFBEHLGHIVOLXOM-DREWVHFQSA-L
MW516.23 g/mol
LogP3.81
Rot. Bonds11

About dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate

dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate (PubChem CID 46192093) has the molecular formula C24H31NO4Sn and a molecular weight of 516.23 g/mol. Its IUPAC name is dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate.

Molecular Properties

Compound Namedibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate
PubChem CID46192093
Molecular FormulaC24H31NO4Sn
Molecular Weight516.23 g/mol
Exact Mass517.13
IUPAC Namedibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate
SMILESCCCC[Sn+2]CCCC.COc1ccc(/C=N/[C@H](C(=O)[O-])c2ccccc2)c([O-])c1
InChIInChI=1S/C16H15NO4.2C4H9.Sn/c1-21-13-8-7-12(14(18)9-13)10-17-15(16(19)20)11-5-3-2-4-6-11;2*1-3-4-2;/h2-10,15,18H,1H3,(H,19,20);2*1,3-4H2,2H3;/q;;;+2/p-2/b17-10+;;;/t15-;;;/m0.../s1
InChIKeyFBEHLGHIVOLXOM-DREWVHFQSA-L
XLogP3.81
TPSA84.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.23
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 102108359
iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride
CID 50908685
dicopper bis(5-methoxy-2-(3-oxidopropyliminomethyl)phenolate)
CID 139062484
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]acetate
CID 101131689
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylpentanoic acid
CID 135937367
methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate
CID 171919299
2-(4-methoxyphenyl)hexanoate
CID 19815864
zinc bis(2-[[(1R)-1-(4-methoxyphenyl)ethyl]iminomethyl]phenolate)
CID 139136381
1-(2,5-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
CID 10849591
(2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid
CID 120511784
3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 22685773
2-[(1-hydroxy-1-phenylpropan-2-yl)iminomethyl]-4-methoxyphenol
CID 136861221

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate?
The IUPAC name of dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate (CID 46192093) is dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate.
What is the SMILES notation for dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate?
The canonical SMILES for dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate is CCCC[Sn+2]CCCC.COc1ccc(/C=N/[C@H](C(=O)[O-])c2ccccc2)c([O-])c1.
What is the InChIKey of dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate?
The InChIKey is FBEHLGHIVOLXOM-DREWVHFQSA-L. The full InChI is InChI=1S/C16H15NO4.2C4H9.Sn/c1-21-13-8-7-12(14(18)9-13)10-17-15(16(19)20)11-5-3-2-4-6-11;2*1-3-4-2;/h2-10,15,18H,1H3,(H,19,20);2*1,3-4H2,2H3;/q;;;+2/p-2/b17-10+;;;/t15-;;;/m0.../s1.
What are the key properties of dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate?
dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate has a molecular weight of 516.23 g/mol, XLogP of 3.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);(2S)-2-[(4-methoxy-2-oxidophenyl)methylideneamino]-2-phenylacetate is sourced from PubChem (CID 46192093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).