sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate

C29H29N2NaO3 — CID 23663975

IUPACsodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate
SMILESO=C([O-])CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.[Na+]
InChIInChI=1S/C29H30N2O3.Na/c32-26(33)21-13-2-1-3-14-22-34-29-30-27(23-15-7-4-8-16-23)28(24-17-9-5-10-18-24)31(29)25-19-11-6-12-20-25;/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33);/q;+1/p-1
InChIKeyLNWHKJZRGPCQKH-UHFFFAOYSA-M
MW476.55 g/mol
LogP2.68
Rot. Bonds12

About sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate

sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate (PubChem CID 23663975) has the molecular formula C29H29N2NaO3 and a molecular weight of 476.55 g/mol. Its IUPAC name is sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate.

Molecular Properties

Compound Namesodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate
PubChem CID23663975
Molecular FormulaC29H29N2NaO3
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Namesodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate
SMILESO=C([O-])CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.[Na+]
InChIInChI=1S/C29H30N2O3.Na/c32-26(33)21-13-2-1-3-14-22-34-29-30-27(23-15-7-4-8-16-23)28(24-17-9-5-10-18-24)31(29)25-19-11-6-12-20-25;/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33);/q;+1/p-1
InChIKeyLNWHKJZRGPCQKH-UHFFFAOYSA-M
XLogP2.68
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.68
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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Related Compounds

Octimibate
CID 65676
ethyl 7-(2-ethyl-4,5-diphenyl-1H-imidazol-1-yl)heptanoate
CID 25190469
ethyl 7-[4,5-bis(4-fluorophenyl)-2-methyl-1H-imidazol-1-yl]heptanoate
CID 25190480
ethyl 6-(2-ethyl-4,5-diphenyl-1H-imidazol-1-yl)hexanoate
CID 25190468
ethyl 8-(2-ethyl-4,5-diphenyl-1H-imidazol-1-yl)octanoate
CID 25190470
ethyl 2-methyl-7-(2-methyl-4,5-diphenyl-1H-imidazol-1-yl)heptanoate
CID 25190471
ethyl 2-ethyl-7-(2-methyl-4,5-diphenyl-1H-imidazol-1-yl)heptanoate
CID 25190472
methyl 3-[4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]phenyl]propanoate
CID 44321508
Methyl 8-(2-ethyl-4,5-diphenylimidazol-1-yl)octanoate
CID 44431635
Ethyl 3-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octanoate
CID 44431636
ethyl 4-(4-(2-ethyl-4,5-diphenyl-1H-imidazol-1-yl)phenyl)butanoate
CID 44589102
1-(8-Carboxyoctyl)-2,4,5-triphenylimidazole
CID 9981323

Frequently Asked Questions

What is the IUPAC name of sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate?
The IUPAC name of sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate (CID 23663975) is sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate.
What is the SMILES notation for sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate?
The canonical SMILES for sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate is O=C([O-])CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.[Na+].
What is the InChIKey of sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate?
The InChIKey is LNWHKJZRGPCQKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30N2O3.Na/c32-26(33)21-13-2-1-3-14-22-34-29-30-27(23-15-7-4-8-16-23)28(24-17-9-5-10-18-24)31(29)25-19-11-6-12-20-25;/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate?
sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate has a molecular weight of 476.55 g/mol, XLogP of 2.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoate is sourced from PubChem (CID 23663975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).