2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol

C34H55N3O3Si — CID 59426764

IUPAC2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol
SMILESCCCCCCCCCCCCCCC(O)C(O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C34H55N3O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32(38)33(39)31(36-37-35)28-40-41(34(2,3)4,29-23-18-16-19-24-29)30-25-20-17-21-26-30/h16-21,23-26,31-33,38-39H,5-15,22,27-28H2,1-4H3
InChIKeyHLJYFFJJVMOUQV-UHFFFAOYSA-N
MW581.92 g/mol
LogP8.05
Rot. Bonds21

About 2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol

2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol (PubChem CID 59426764) has the molecular formula C34H55N3O3Si and a molecular weight of 581.92 g/mol. Its IUPAC name is 2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol.

Molecular Properties

Compound Name2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol
PubChem CID59426764
Molecular FormulaC34H55N3O3Si
Molecular Weight581.92 g/mol
Exact Mass581.40
IUPAC Name2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol
SMILESCCCCCCCCCCCCCCC(O)C(O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C34H55N3O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32(38)33(39)31(36-37-35)28-40-41(34(2,3)4,29-23-18-16-19-24-29)30-25-20-17-21-26-30/h16-21,23-26,31-33,38-39H,5-15,22,27-28H2,1-4H3
InChIKeyHLJYFFJJVMOUQV-UHFFFAOYSA-N
XLogP8.05
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.92
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol?
The IUPAC name of 2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol (CID 59426764) is 2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol.
What is the SMILES notation for 2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol?
The canonical SMILES for 2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol is CCCCCCCCCCCCCCC(O)C(O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-].
What is the InChIKey of 2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol?
The InChIKey is HLJYFFJJVMOUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N3O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32(38)33(39)31(36-37-35)28-40-41(34(2,3)4,29-23-18-16-19-24-29)30-25-20-17-21-26-30/h16-21,23-26,31-33,38-39H,5-15,22,27-28H2,1-4H3.
What are the key properties of 2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol?
2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol has a molecular weight of 581.92 g/mol, XLogP of 8.05, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadecane-3,4-diol is sourced from PubChem (CID 59426764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).