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

C29H30N2NaO3+ — CID 18957381

IUPACsodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid
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
InChIKeyLNWHKJZRGPCQKH-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.01
Rot. Bonds12

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

sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid (PubChem CID 18957381) has the molecular formula C29H30N2NaO3+ and a molecular weight of 477.56 g/mol. Its IUPAC name is sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid.

Molecular Properties

Compound Namesodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid
PubChem CID18957381
Molecular FormulaC29H30N2NaO3+
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Namesodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid
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
InChIKeyLNWHKJZRGPCQKH-UHFFFAOYSA-N
XLogP4.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]oxyoctanoic acid
CID 13279640
sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate
CID 23693749
2-[5-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]oxypentoxy]acetic acid
CID 139614640
4-(1,4,5-triphenylimidazol-2-yl)oxypentanoic acid
CID 57090206
8-[1-(4-methylphenyl)-5-phenylimidazol-2-yl]oxyoctanoic acid
CID 139614614
7-(2,4,5-triphenylimidazol-1-yl)heptanoic acid
CID 22916430
7-(4,5-diphenyltriazol-2-yl)heptanoic acid
CID 71344331
5-(2,3-diphenylbenzimidazol-5-yl)oxypentanoic acid
CID 15296805
5-(2-oxo-3,4,5-triphenylimidazol-1-yl)pentanoic acid
CID 10070267
6-(1-phenylbenzimidazol-2-yl)hexanoic acid
CID 18979139
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
8-(4,5-diphenyltriazol-1-yl)octanoic acid
CID 22916407

Frequently Asked Questions

What is the IUPAC name of sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid?
The IUPAC name of sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid (CID 18957381) is sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid.
What is the SMILES notation for sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid?
The canonical SMILES for sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid is O=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.[Na+].
What is the InChIKey of sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid?
The InChIKey is LNWHKJZRGPCQKH-UHFFFAOYSA-N. 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.
What are the key properties of sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid?
sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid has a molecular weight of 477.56 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid is sourced from PubChem (CID 18957381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).