carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid

C24H49N3O5+2 — CID 173354932

IUPACcarboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid
SMILESCCCCCCCCCCCC1=NCC[N+]1(C(C)O)C(C)C(=O)O.C[N+](C)(C)CC(=O)O
InChIInChI=1S/C19H36N2O3.C5H11NO2/c1-4-5-6-7-8-9-10-11-12-13-18-20-14-15-21(18,17(3)22)16(2)19(23)24;1-6(2,3)4-5(7)8/h16-17,22H,4-15H2,1-3H3;4H2,1-3H3/p+2
InChIKeyTYSUURFYVPMTMX-UHFFFAOYSA-P
MW459.67 g/mol
LogP3.72
Rot. Bonds15

About carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid

carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid (PubChem CID 173354932) has the molecular formula C24H49N3O5+2 and a molecular weight of 459.67 g/mol. Its IUPAC name is carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Namecarboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid
PubChem CID173354932
Molecular FormulaC24H49N3O5+2
Molecular Weight459.67 g/mol
Exact Mass459.37
IUPAC Namecarboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid
SMILESCCCCCCCCCCCC1=NCC[N+]1(C(C)O)C(C)C(=O)O.C[N+](C)(C)CC(=O)O
InChIInChI=1S/C19H36N2O3.C5H11NO2/c1-4-5-6-7-8-9-10-11-12-13-18-20-14-15-21(18,17(3)22)16(2)19(23)24;1-6(2,3)4-5(7)8/h16-17,22H,4-15H2,1-3H3;4H2,1-3H3/p+2
InChIKeyTYSUURFYVPMTMX-UHFFFAOYSA-P
XLogP3.72
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 173014146
2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid
CID 21492414
3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid
CID 172742625
1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 162083258
1-[1-ethyl-2-[(E)-icos-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330629
2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 154488710
2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 122610917
N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide
CID 129206547
2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid
CID 23002815
1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330630
2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 58782961
3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride
CID 139808389

Frequently Asked Questions

What is the IUPAC name of carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid?
The IUPAC name of carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid (CID 173354932) is carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid.
What is the SMILES notation for carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid?
The canonical SMILES for carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid is CCCCCCCCCCCC1=NCC[N+]1(C(C)O)C(C)C(=O)O.C[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid?
The InChIKey is TYSUURFYVPMTMX-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H36N2O3.C5H11NO2/c1-4-5-6-7-8-9-10-11-12-13-18-20-14-15-21(18,17(3)22)16(2)19(23)24;1-6(2,3)4-5(7)8/h16-17,22H,4-15H2,1-3H3;4H2,1-3H3/p+2.
What are the key properties of carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid?
carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid has a molecular weight of 459.67 g/mol, XLogP of 3.72, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 173354932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).