sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate

C25H21N2NaO3 — CID 23693749

IUPACsodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate
SMILESO=C([O-])CCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.[Na+]
InChIInChI=1S/C25H22N2O3.Na/c28-22(29)17-10-18-30-25-26-23(19-11-4-1-5-12-19)24(20-13-6-2-7-14-20)27(25)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2,(H,28,29);/q;+1/p-1
InChIKeyLEGTYLVMMPCILR-UHFFFAOYSA-M
MW420.44 g/mol
LogP1.12
Rot. Bonds8

About sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate

sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate (PubChem CID 23693749) has the molecular formula C25H21N2NaO3 and a molecular weight of 420.44 g/mol. Its IUPAC name is sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate.

Molecular Properties

Compound Namesodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate
PubChem CID23693749
Molecular FormulaC25H21N2NaO3
Molecular Weight420.44 g/mol
Exact Mass420.14
IUPAC Namesodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate
SMILESO=C([O-])CCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.[Na+]
InChIInChI=1S/C25H22N2O3.Na/c28-22(29)17-10-18-30-25-26-23(19-11-4-1-5-12-19)24(20-13-6-2-7-14-20)27(25)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2,(H,28,29);/q;+1/p-1
InChIKeyLEGTYLVMMPCILR-UHFFFAOYSA-M
XLogP1.12
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate?
The IUPAC name of sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate (CID 23693749) is sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate.
What is the SMILES notation for sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate?
The canonical SMILES for sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate is O=C([O-])CCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.[Na+].
What is the InChIKey of sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate?
The InChIKey is LEGTYLVMMPCILR-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N2O3.Na/c28-22(29)17-10-18-30-25-26-23(19-11-4-1-5-12-19)24(20-13-6-2-7-14-20)27(25)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate?
sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate has a molecular weight of 420.44 g/mol, XLogP of 1.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate is sourced from PubChem (CID 23693749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).