2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid

C19H37N2O3+ — CID 150121547

IUPAC2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
SMILESCCCCCCCCCCCCCC(O)[N+]1(CC(=O)O)C=NCC1
InChIInChI=1S/C19H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)21(16-19(23)24)15-14-20-17-21/h17-18,22H,2-16H2,1H3/p+1
InChIKeyDZIWJUWEUPCQEN-UHFFFAOYSA-O
MW341.52 g/mol
LogP3.95
Rot. Bonds15

About 2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid

2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid (PubChem CID 150121547) has the molecular formula C19H37N2O3+ and a molecular weight of 341.52 g/mol. Its IUPAC name is 2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
PubChem CID150121547
Molecular FormulaC19H37N2O3+
Molecular Weight341.52 g/mol
Exact Mass341.28
IUPAC Name2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
SMILESCCCCCCCCCCCCCC(O)[N+]1(CC(=O)O)C=NCC1
InChIInChI=1S/C19H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)21(16-19(23)24)15-14-20-17-21/h17-18,22H,2-16H2,1H3/p+1
InChIKeyDZIWJUWEUPCQEN-UHFFFAOYSA-O
XLogP3.95
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-undecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 57265843
2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 70259579
disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride
CID 173462212
3-hydroxyoctadecanoic acid
CID 158545826
(3S)-3-methylhexadecanoic acid
CID 54227409
3-sulfanylhenicosanoic acid
CID 57128835
3-methylnonadecanoic acid
CID 13392624
3-hydroxytetracosanoic acid
CID 5312781
2-hydroxytridecanoic acid
CID 5282901
2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxyoctadecanoic acid
CID 87724091

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid (CID 150121547) is 2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid is CCCCCCCCCCCCCC(O)[N+]1(CC(=O)O)C=NCC1.
What is the InChIKey of 2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?
The InChIKey is DZIWJUWEUPCQEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)21(16-19(23)24)15-14-20-17-21/h17-18,22H,2-16H2,1H3/p+1.
What are the key properties of 2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?
2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid has a molecular weight of 341.52 g/mol, XLogP of 3.95, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 150121547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).