1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate

C15H24N8O6 — CID 58690258

IUPAC1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate
SMILES[N-]=[N+]=NCCOCCOCC(COCCOCCN=[N+]=[N-])OC(=O)n1ccnc1
InChIInChI=1S/C15H24N8O6/c16-21-19-2-5-25-7-9-27-11-14(29-15(24)23-4-1-18-13-23)12-28-10-8-26-6-3-20-22-17/h1,4,13-14H,2-3,5-12H2
InChIKeyKVMLOHMGWMJBII-UHFFFAOYSA-N
MW412.41 g/mol
LogP1.92
Rot. Bonds17

About 1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate

1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate (PubChem CID 58690258) has the molecular formula C15H24N8O6 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate.

Molecular Properties

Compound Name1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate
PubChem CID58690258
Molecular FormulaC15H24N8O6
Molecular Weight412.41 g/mol
Exact Mass412.18
IUPAC Name1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate
SMILES[N-]=[N+]=NCCOCCOCC(COCCOCCN=[N+]=[N-])OC(=O)n1ccnc1
InChIInChI=1S/C15H24N8O6/c16-21-19-2-5-25-7-9-27-11-14(29-15(24)23-4-1-18-13-23)12-28-10-8-26-6-3-20-22-17/h1,4,13-14H,2-3,5-12H2
InChIKeyKVMLOHMGWMJBII-UHFFFAOYSA-N
XLogP1.92
TPSA178.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate?
The IUPAC name of 1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate (CID 58690258) is 1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate.
What is the SMILES notation for 1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate?
The canonical SMILES for 1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate is [N-]=[N+]=NCCOCCOCC(COCCOCCN=[N+]=[N-])OC(=O)n1ccnc1.
What is the InChIKey of 1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate?
The InChIKey is KVMLOHMGWMJBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N8O6/c16-21-19-2-5-25-7-9-27-11-14(29-15(24)23-4-1-18-13-23)12-28-10-8-26-6-3-20-22-17/h1,4,13-14H,2-3,5-12H2.
What are the key properties of 1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate?
1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 1.92, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate is sourced from PubChem (CID 58690258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).