trimethylsilyl 4-(hexadecylamino)benzoate

C26H47NO2Si — CID 91735797

IUPACtrimethylsilyl 4-(hexadecylamino)benzoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)O[Si](C)(C)C)cc1
InChIInChI=1S/C26H47NO2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27-25-21-19-24(20-22-25)26(28)29-30(2,3)4/h19-22,27H,5-18,23H2,1-4H3
InChIKeyVGOKZEBVMHDWBC-UHFFFAOYSA-N
MW433.75 g/mol
LogP8.57
Rot. Bonds18

About trimethylsilyl 4-(hexadecylamino)benzoate

trimethylsilyl 4-(hexadecylamino)benzoate (PubChem CID 91735797) has the molecular formula C26H47NO2Si and a molecular weight of 433.75 g/mol. Its IUPAC name is trimethylsilyl 4-(hexadecylamino)benzoate.

Molecular Properties

Compound Nametrimethylsilyl 4-(hexadecylamino)benzoate
PubChem CID91735797
Molecular FormulaC26H47NO2Si
Molecular Weight433.75 g/mol
Exact Mass433.34
IUPAC Nametrimethylsilyl 4-(hexadecylamino)benzoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)O[Si](C)(C)C)cc1
InChIInChI=1S/C26H47NO2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27-25-21-19-24(20-22-25)26(28)29-30(2,3)4/h19-22,27H,5-18,23H2,1-4H3
InChIKeyVGOKZEBVMHDWBC-UHFFFAOYSA-N
XLogP8.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.75
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
4-(pentylamino)benzoate
CID 53422656
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
N-ethyl-4-(hexylamino)benzamide
CID 43728484
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
[4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate
CID 101121533
propan-2-yl 4-(butylamino)benzoate
CID 43228867

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 4-(hexadecylamino)benzoate?
The IUPAC name of trimethylsilyl 4-(hexadecylamino)benzoate (CID 91735797) is trimethylsilyl 4-(hexadecylamino)benzoate.
What is the SMILES notation for trimethylsilyl 4-(hexadecylamino)benzoate?
The canonical SMILES for trimethylsilyl 4-(hexadecylamino)benzoate is CCCCCCCCCCCCCCCCNc1ccc(C(=O)O[Si](C)(C)C)cc1.
What is the InChIKey of trimethylsilyl 4-(hexadecylamino)benzoate?
The InChIKey is VGOKZEBVMHDWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27-25-21-19-24(20-22-25)26(28)29-30(2,3)4/h19-22,27H,5-18,23H2,1-4H3.
What are the key properties of trimethylsilyl 4-(hexadecylamino)benzoate?
trimethylsilyl 4-(hexadecylamino)benzoate has a molecular weight of 433.75 g/mol, XLogP of 8.57, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 4-(hexadecylamino)benzoate is sourced from PubChem (CID 91735797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).