1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane

C18H31N3O4 — CID 90013445

IUPAC1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane
SMILES[N-]=[N+]=NCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31N3O4/c19-21-20-1-2-22-3-4-23-5-6-24-7-8-25-18-12-15-9-16(13-18)11-17(10-15)14-18/h15-17H,1-14H2
InChIKeyJIVJBZKBQSQIAN-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.33
Rot. Bonds13

About 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane

1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane (PubChem CID 90013445) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane.

Molecular Properties

Compound Name1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane
PubChem CID90013445
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane
SMILES[N-]=[N+]=NCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31N3O4/c19-21-20-1-2-22-3-4-23-5-6-24-7-8-25-18-12-15-9-16(13-18)11-17(10-15)14-18/h15-17H,1-14H2
InChIKeyJIVJBZKBQSQIAN-UHFFFAOYSA-N
XLogP3.33
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane?
The IUPAC name of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane (CID 90013445) is 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane.
What is the SMILES notation for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane?
The canonical SMILES for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane is [N-]=[N+]=NCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane?
The InChIKey is JIVJBZKBQSQIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c19-21-20-1-2-22-3-4-23-5-6-24-7-8-25-18-12-15-9-16(13-18)11-17(10-15)14-18/h15-17H,1-14H2.
What are the key properties of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane?
1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane has a molecular weight of 353.46 g/mol, XLogP of 3.33, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]adamantane is sourced from PubChem (CID 90013445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).