2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate

C24H48N3O5+ — CID 22506376

IUPAC2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCCCCCCC(C(=O)O)C(C)(O)[NH+]1C=NCC1.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C19H36N2O3.C5H11NO2/c1-3-4-5-6-7-8-9-10-11-12-13-17(18(22)23)19(2,24)21-15-14-20-16-21;1-6(2,3)4-5(7)8/h16-17,24H,3-15H2,1-2H3,(H,22,23);4H2,1-3H3/p+1
InChIKeyVRLLYVPNKBGBBN-UHFFFAOYSA-O
MW458.66 g/mol
LogP1.08
Rot. Bonds16

About 2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate

2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate (PubChem CID 22506376) has the molecular formula C24H48N3O5+ and a molecular weight of 458.66 g/mol. Its IUPAC name is 2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate
PubChem CID22506376
Molecular FormulaC24H48N3O5+
Molecular Weight458.66 g/mol
Exact Mass458.36
IUPAC Name2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCCCCCCC(C(=O)O)C(C)(O)[NH+]1C=NCC1.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C19H36N2O3.C5H11NO2/c1-3-4-5-6-7-8-9-10-11-12-13-17(18(22)23)19(2,24)21-15-14-20-16-21;1-6(2,3)4-5(7)8/h16-17,24H,3-15H2,1-2H3,(H,22,23);4H2,1-3H3/p+1
InChIKeyVRLLYVPNKBGBBN-UHFFFAOYSA-O
XLogP1.08
TPSA114.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 51.08
H-Bond Donors ≤ 53
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'}

Analyze 2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate 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

2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid
CID 170169246
4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate
CID 19022489
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455
1-dodecyl-4,5-dihydroimidazole;2-(trimethylazaniumyl)acetate
CID 173231267
2-(1,2-dihydroxypropan-2-yl)hexadecanoic acid
CID 137365006
2-(dimethylamino)pentanoic acid;tetradecanamide;2-(trimethylazaniumyl)acetate
CID 87330728
2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate
CID 129115106
butane;2-(trimethylazaniumyl)acetate
CID 129220851
1-hexadecyl-1H-imidazol-1-ium;2-(trimethylazaniumyl)acetate
CID 21328094
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
3,3-dimethyl-2-nonylpentanedioic acid
CID 87252473
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate (CID 22506376) is 2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate is CCCCCCCCCCCCC(C(=O)O)C(C)(O)[NH+]1C=NCC1.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate?
The InChIKey is VRLLYVPNKBGBBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H36N2O3.C5H11NO2/c1-3-4-5-6-7-8-9-10-11-12-13-17(18(22)23)19(2,24)21-15-14-20-16-21;1-6(2,3)4-5(7)8/h16-17,24H,3-15H2,1-2H3,(H,22,23);4H2,1-3H3/p+1.
What are the key properties of 2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate?
2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 458.66 g/mol, XLogP of 1.08, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 22506376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).