18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid

C28H45N2O2+ — CID 69480142

IUPAC18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid
SMILESCc1[nH]cc(CCCCCCCCCCCCCCCCCC(=O)O)[n+]1-c1ccccc1
InChIInChI=1S/C28H44N2O2/c1-25-29-24-27(30(25)26-20-17-15-18-21-26)22-16-13-11-9-7-5-3-2-4-6-8-10-12-14-19-23-28(31)32/h15,17-18,20-21,24H,2-14,16,19,22-23H2,1H3,(H,31,32)/p+1
InChIKeyCMJYBJLMTSYYST-UHFFFAOYSA-O
MW441.68 g/mol
LogP7.47
Rot. Bonds19

About 18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid

18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid (PubChem CID 69480142) has the molecular formula C28H45N2O2+ and a molecular weight of 441.68 g/mol. Its IUPAC name is 18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid.

Molecular Properties

Compound Name18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid
PubChem CID69480142
Molecular FormulaC28H45N2O2+
Molecular Weight441.68 g/mol
Exact Mass441.35
IUPAC Name18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid
SMILESCc1[nH]cc(CCCCCCCCCCCCCCCCCC(=O)O)[n+]1-c1ccccc1
InChIInChI=1S/C28H44N2O2/c1-25-29-24-27(30(25)26-20-17-15-18-21-26)22-16-13-11-9-7-5-3-2-4-6-8-10-12-14-19-23-28(31)32/h15,17-18,20-21,24H,2-14,16,19,22-23H2,1H3,(H,31,32)/p+1
InChIKeyCMJYBJLMTSYYST-UHFFFAOYSA-O
XLogP7.47
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.68
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid
CID 69480324
15-phenylpentadecanoic acid
CID 2737151
5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid
CID 69480690
dodecanedioic acid;1,4-xylene
CID 66586315
decanedioic acid;1,2-xylene;1,3-xylene
CID 175017838
methanol;tridecanedioic acid
CID 175511493
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
10-(4-methylphenyl)decanoic acid
CID 54262490
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
pentanedioic acid;toluene
CID 159822689
7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid
CID 158145950

Frequently Asked Questions

What is the IUPAC name of 18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid?
The IUPAC name of 18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid (CID 69480142) is 18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid.
What is the SMILES notation for 18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid?
The canonical SMILES for 18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid is Cc1[nH]cc(CCCCCCCCCCCCCCCCCC(=O)O)[n+]1-c1ccccc1.
What is the InChIKey of 18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid?
The InChIKey is CMJYBJLMTSYYST-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H44N2O2/c1-25-29-24-27(30(25)26-20-17-15-18-21-26)22-16-13-11-9-7-5-3-2-4-6-8-10-12-14-19-23-28(31)32/h15,17-18,20-21,24H,2-14,16,19,22-23H2,1H3,(H,31,32)/p+1.
What are the key properties of 18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid?
18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid has a molecular weight of 441.68 g/mol, XLogP of 7.47, 19 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid is sourced from PubChem (CID 69480142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).