3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole

C23H38N2O3 — CID 175228795

IUPAC3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole
SMILESCCCCCCCCCCCN1C=CN(C)C1.O=C(O)c1cccc(CO)c1
InChIInChI=1S/C15H30N2.C8H8O3/c1-3-4-5-6-7-8-9-10-11-12-17-14-13-16(2)15-17;9-5-6-2-1-3-7(4-6)8(10)11/h13-14H,3-12,15H2,1-2H3;1-4,9H,5H2,(H,10,11)
InChIKeyLYKIFYKBEKVACT-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.07
Rot. Bonds12

About 3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole

3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole (PubChem CID 175228795) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is 3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole.

Molecular Properties

Compound Name3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole
PubChem CID175228795
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole
SMILESCCCCCCCCCCCN1C=CN(C)C1.O=C(O)c1cccc(CO)c1
InChIInChI=1S/C15H30N2.C8H8O3/c1-3-4-5-6-7-8-9-10-11-12-17-14-13-16(2)15-17;9-5-6-2-1-3-7(4-6)8(10)11/h13-14H,3-12,15H2,1-2H3;1-4,9H,5H2,(H,10,11)
InChIKeyLYKIFYKBEKVACT-UHFFFAOYSA-N
XLogP5.07
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzoic acid;1-methyl-3-nonyl-2H-imidazole
CID 175229008
1-hexyl-3-methyl-2H-imidazole
CID 18513318
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
1-methyl-3-octadecyl-2H-imidazole;hydrochloride
CID 173017387
1-methyl-3-tridecyl-2H-imidazole;hydrochloride
CID 175556841
1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid
CID 157351994
benzoic acid;1-ethyl-3-methyl-2H-imidazole
CID 171377191
1-hexyl-3-methyl-2H-imidazole acetate
CID 162278554
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
CID 175946209
formic acid;furan-2-ylmethanol;1-methyl-3-tridecyl-2H-imidazole
CID 175228786
1-hexyl-3-methyl-2H-imidazole;nitric acid
CID 170919718

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole?
The IUPAC name of 3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole (CID 175228795) is 3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole.
What is the SMILES notation for 3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole?
The canonical SMILES for 3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole is CCCCCCCCCCCN1C=CN(C)C1.O=C(O)c1cccc(CO)c1.
What is the InChIKey of 3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole?
The InChIKey is LYKIFYKBEKVACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2.C8H8O3/c1-3-4-5-6-7-8-9-10-11-12-17-14-13-16(2)15-17;9-5-6-2-1-3-7(4-6)8(10)11/h13-14H,3-12,15H2,1-2H3;1-4,9H,5H2,(H,10,11).
What are the key properties of 3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole?
3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole has a molecular weight of 390.57 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole is sourced from PubChem (CID 175228795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).