trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate

C15H21I3N2O2Si — CID 91696293

IUPACtrimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O[Si](C)(C)C)c1I
InChIInChI=1S/C15H21I3N2O2Si/c1-20(2)9-19-15-12(17)8-11(16)10(14(15)18)6-7-13(21)22-23(3,4)5/h8-9H,6-7H2,1-5H3/b19-9+
InChIKeyPVJDUVDDIQHJFU-DJKKODMXSA-N
MW670.14 g/mol
LogP5.03
Rot. Bonds6

About trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate

trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate (PubChem CID 91696293) has the molecular formula C15H21I3N2O2Si and a molecular weight of 670.14 g/mol. Its IUPAC name is trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate.

Molecular Properties

Compound Nametrimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate
PubChem CID91696293
Molecular FormulaC15H21I3N2O2Si
Molecular Weight670.14 g/mol
Exact Mass669.85
IUPAC Nametrimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O[Si](C)(C)C)c1I
InChIInChI=1S/C15H21I3N2O2Si/c1-20(2)9-19-15-12(17)8-11(16)10(14(15)18)6-7-13(21)22-23(3,4)5/h8-9H,6-7H2,1-5H3/b19-9+
InChIKeyPVJDUVDDIQHJFU-DJKKODMXSA-N
XLogP5.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.14
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate?
The IUPAC name of trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate (CID 91696293) is trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate.
What is the SMILES notation for trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate?
The canonical SMILES for trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate is CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O[Si](C)(C)C)c1I.
What is the InChIKey of trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate?
The InChIKey is PVJDUVDDIQHJFU-DJKKODMXSA-N. The full InChI is InChI=1S/C15H21I3N2O2Si/c1-20(2)9-19-15-12(17)8-11(16)10(14(15)18)6-7-13(21)22-23(3,4)5/h8-9H,6-7H2,1-5H3/b19-9+.
What are the key properties of trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate?
trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate has a molecular weight of 670.14 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate is sourced from PubChem (CID 91696293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).