1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine

C50H78N8O16 — CID 71502032

IUPAC1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine
SMILESCOCCOCCOCCOCC(COCCOCCOCCOC)n1cc(-c2ccc(-c3cn(C(COCCOCCOCCOC)COCCOCCOCCOC)nn3)c3nc4ccccc4nc23)nn1
InChIInChI=1S/C50H78N8O16/c1-59-11-15-63-19-23-67-27-31-71-37-41(38-72-32-28-68-24-20-64-16-12-60-2)57-35-47(53-55-57)43-9-10-44(50-49(43)51-45-7-5-6-8-46(45)52-50)48-36-58(56-54-48)42(39-73-33-29-69-25-21-65-17-13-61-3)40-74-34-30-70-26-22-66-18-14-62-4/h5-10,35-36,41-42H,11-34,37-40H2,1-4H3
InChIKeyIHCBGUACXPYUJG-UHFFFAOYSA-N
MW1047.21 g/mol
LogP3.17
Rot. Bonds48

About 1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine

1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine (PubChem CID 71502032) has the molecular formula C50H78N8O16 and a molecular weight of 1047.21 g/mol. Its IUPAC name is 1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine.

Molecular Properties

Compound Name1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine
PubChem CID71502032
Molecular FormulaC50H78N8O16
Molecular Weight1047.21 g/mol
Exact Mass1046.55
IUPAC Name1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine
SMILESCOCCOCCOCCOCC(COCCOCCOCCOC)n1cc(-c2ccc(-c3cn(C(COCCOCCOCCOC)COCCOCCOCCOC)nn3)c3nc4ccccc4nc23)nn1
InChIInChI=1S/C50H78N8O16/c1-59-11-15-63-19-23-67-27-31-71-37-41(38-72-32-28-68-24-20-64-16-12-60-2)57-35-47(53-55-57)43-9-10-44(50-49(43)51-45-7-5-6-8-46(45)52-50)48-36-58(56-54-48)42(39-73-33-29-69-25-21-65-17-13-61-3)40-74-34-30-70-26-22-66-18-14-62-4/h5-10,35-36,41-42H,11-34,37-40H2,1-4H3
InChIKeyIHCBGUACXPYUJG-UHFFFAOYSA-N
XLogP3.17
TPSA234.88 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.21
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine?
The IUPAC name of 1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine (CID 71502032) is 1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine.
What is the SMILES notation for 1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine?
The canonical SMILES for 1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine is COCCOCCOCCOCC(COCCOCCOCCOC)n1cc(-c2ccc(-c3cn(C(COCCOCCOCCOC)COCCOCCOCCOC)nn3)c3nc4ccccc4nc23)nn1.
What is the InChIKey of 1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine?
The InChIKey is IHCBGUACXPYUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78N8O16/c1-59-11-15-63-19-23-67-27-31-71-37-41(38-72-32-28-68-24-20-64-16-12-60-2)57-35-47(53-55-57)43-9-10-44(50-49(43)51-45-7-5-6-8-46(45)52-50)48-36-58(56-54-48)42(39-73-33-29-69-25-21-65-17-13-61-3)40-74-34-30-70-26-22-66-18-14-62-4/h5-10,35-36,41-42H,11-34,37-40H2,1-4H3.
What are the key properties of 1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine?
1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine has a molecular weight of 1047.21 g/mol, XLogP of 3.17, 48 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[1-[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]triazol-4-yl]phenazine is sourced from PubChem (CID 71502032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).