2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol

C13H26N6O6 — CID 165387139

IUPAC2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol
SMILES[N-]=[N+]=NCCOCCOCC(CO)(CO)COCCOCCN=[N+]=[N-]
InChIInChI=1S/C13H26N6O6/c14-18-16-1-3-22-5-7-24-11-13(9-20,10-21)12-25-8-6-23-4-2-17-19-15/h20-21H,1-12H2
InChIKeyPAGBVUWBBHABOC-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.64
Rot. Bonds18

About 2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol

2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol (PubChem CID 165387139) has the molecular formula C13H26N6O6 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol
PubChem CID165387139
Molecular FormulaC13H26N6O6
Molecular Weight362.39 g/mol
Exact Mass362.19
IUPAC Name2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol
SMILES[N-]=[N+]=NCCOCCOCC(CO)(CO)COCCOCCN=[N+]=[N-]
InChIInChI=1S/C13H26N6O6/c14-18-16-1-3-22-5-7-24-11-13(9-20,10-21)12-25-8-6-23-4-2-17-19-15/h20-21H,1-12H2
InChIKeyPAGBVUWBBHABOC-UHFFFAOYSA-N
XLogP0.64
TPSA174.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol?
The IUPAC name of 2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol (CID 165387139) is 2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol.
What is the SMILES notation for 2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol?
The canonical SMILES for 2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol is [N-]=[N+]=NCCOCCOCC(CO)(CO)COCCOCCN=[N+]=[N-].
What is the InChIKey of 2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol?
The InChIKey is PAGBVUWBBHABOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6O6/c14-18-16-1-3-22-5-7-24-11-13(9-20,10-21)12-25-8-6-23-4-2-17-19-15/h20-21H,1-12H2.
What are the key properties of 2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol?
2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol has a molecular weight of 362.39 g/mol, XLogP of 0.64, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(2-azidoethoxy)ethoxymethyl]propane-1,3-diol is sourced from PubChem (CID 165387139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).