[4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane

C22H49N3O7P2Si — CID 171086957

IUPAC[4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane
SMILESCCOP(=O)(OCC)C(O[Si](C)(C)C(C)(C)C)(C(CC)(CC)CCN=[N+]=[N-])P(=O)(OCC)OCC
InChIInChI=1S/C22H49N3O7P2Si/c1-12-21(13-2,18-19-24-25-23)22(32-35(10,11)20(7,8)9,33(26,28-14-3)29-15-4)34(27,30-16-5)31-17-6/h12-19H2,1-11H3
InChIKeyKIDNBZZYAPVJGX-UHFFFAOYSA-N
MW557.68 g/mol
LogP8.70
Rot. Bonds18

About [4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane

[4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane (PubChem CID 171086957) has the molecular formula C22H49N3O7P2Si and a molecular weight of 557.68 g/mol. Its IUPAC name is [4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane
PubChem CID171086957
Molecular FormulaC22H49N3O7P2Si
Molecular Weight557.68 g/mol
Exact Mass557.28
IUPAC Name[4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane
SMILESCCOP(=O)(OCC)C(O[Si](C)(C)C(C)(C)C)(C(CC)(CC)CCN=[N+]=[N-])P(=O)(OCC)OCC
InChIInChI=1S/C22H49N3O7P2Si/c1-12-21(13-2,18-19-24-25-23)22(32-35(10,11)20(7,8)9,33(26,28-14-3)29-15-4)34(27,30-16-5)31-17-6/h12-19H2,1-11H3
InChIKeyKIDNBZZYAPVJGX-UHFFFAOYSA-N
XLogP8.70
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-Azido-1,1-bis(diethoxyphosphoryl)butoxy]-tert-butyl-dimethylsilane
CID 11670576

Frequently Asked Questions

What is the IUPAC name of [4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane (CID 171086957) is [4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane is CCOP(=O)(OCC)C(O[Si](C)(C)C(C)(C)C)(C(CC)(CC)CCN=[N+]=[N-])P(=O)(OCC)OCC.
What is the InChIKey of [4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane?
The InChIKey is KIDNBZZYAPVJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H49N3O7P2Si/c1-12-21(13-2,18-19-24-25-23)22(32-35(10,11)20(7,8)9,33(26,28-14-3)29-15-4)34(27,30-16-5)31-17-6/h12-19H2,1-11H3.
What are the key properties of [4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane?
[4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane has a molecular weight of 557.68 g/mol, XLogP of 8.70, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-azido-1,1-bis(diethoxyphosphoryl)-2,2-diethylbutoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 171086957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).