2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate

C26H51N3O4 — CID 20538035

IUPAC2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCCCCCCCCCCC1=NCCN1CC(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C21H40N2O2.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-22-17-18-23(20)19-21(24)25;1-6(2,3)4-5(7)8/h2-19H2,1H3,(H,24,25);4H2,1-3H3
InChIKeyHPIXTZQJKAPLMS-UHFFFAOYSA-N
MW469.71 g/mol
LogP4.10
Rot. Bonds19

About 2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate

2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate (PubChem CID 20538035) has the molecular formula C26H51N3O4 and a molecular weight of 469.71 g/mol. Its IUPAC name is 2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate
PubChem CID20538035
Molecular FormulaC26H51N3O4
Molecular Weight469.71 g/mol
Exact Mass469.39
IUPAC Name2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCCCCCCCCCCC1=NCCN1CC(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C21H40N2O2.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-22-17-18-23(20)19-21(24)25;1-6(2,3)4-5(7)8/h2-19H2,1H3,(H,24,25);4H2,1-3H3
InChIKeyHPIXTZQJKAPLMS-UHFFFAOYSA-N
XLogP4.10
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)acetic acid
CID 57142783
sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate
CID 175814097
1-pentyl-2-undecyl-4,5-dihydroimidazole
CID 67928425
acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one
CID 173436266
CID 90309566
CID 90309566
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid
CID 70551983
(2-pentyl-4,5-dihydroimidazol-1-yl)methanamine
CID 69018271
3-[2-(2-dodecyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 76901246
2-(2-docosyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67140518
acetic acid;2-(2-octadec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67710021
2-(2-octadecyl-4,5-dihydroimidazol-1-yl)ethanol;hydrobromide
CID 122612770
ethanol;2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanol
CID 158671442

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate (CID 20538035) is 2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate is CCCCCCCCCCCCCCCCC1=NCCN1CC(=O)O.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate?
The InChIKey is HPIXTZQJKAPLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O2.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-22-17-18-23(20)19-21(24)25;1-6(2,3)4-5(7)8/h2-19H2,1H3,(H,24,25);4H2,1-3H3.
What are the key properties of 2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate?
2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 469.71 g/mol, XLogP of 4.10, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 20538035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).