sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate

C20H35N2NaO5 — CID 165363739

IUPACsodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate
SMILESCCCCCCCCCCCC1=NCC[N+]1(CCOCC(=O)[O-])CC(=O)[O-].[Na+]
InChIInChI=1S/C20H36N2O5.Na/c1-2-3-4-5-6-7-8-9-10-11-18-21-12-13-22(18,16-19(23)24)14-15-27-17-20(25)26;/h2-17H2,1H3,(H-,23,24,25,26);/q;+1/p-1
InChIKeyRJLCQEBSDFLBJS-UHFFFAOYSA-M
MW406.50 g/mol
LogP-2.34
Rot. Bonds17

About sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate

sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate (PubChem CID 165363739) has the molecular formula C20H35N2NaO5 and a molecular weight of 406.50 g/mol. Its IUPAC name is sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate.

Molecular Properties

Compound Namesodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate
PubChem CID165363739
Molecular FormulaC20H35N2NaO5
Molecular Weight406.50 g/mol
Exact Mass406.24
IUPAC Namesodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate
SMILESCCCCCCCCCCCC1=NCC[N+]1(CCOCC(=O)[O-])CC(=O)[O-].[Na+]
InChIInChI=1S/C20H36N2O5.Na/c1-2-3-4-5-6-7-8-9-10-11-18-21-12-13-22(18,16-19(23)24)14-15-27-17-20(25)26;/h2-17H2,1H3,(H-,23,24,25,26);/q;+1/p-1
InChIKeyRJLCQEBSDFLBJS-UHFFFAOYSA-M
XLogP-2.34
TPSA101.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172744862
2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 58782961
disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate
CID 174730002
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
1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium
CID 54452568
1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate
CID 140922666
2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine
CID 90169372
sodium 2-(2-hexadecoxyethoxy)acetate
CID 23688956
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 101104500
sodium 2-(2-octadecoxyethoxy)acetate
CID 23688971
3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid
CID 172742625

Frequently Asked Questions

What is the IUPAC name of sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate?
The IUPAC name of sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate (CID 165363739) is sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate.
What is the SMILES notation for sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate?
The canonical SMILES for sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate is CCCCCCCCCCCC1=NCC[N+]1(CCOCC(=O)[O-])CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate?
The InChIKey is RJLCQEBSDFLBJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H36N2O5.Na/c1-2-3-4-5-6-7-8-9-10-11-18-21-12-13-22(18,16-19(23)24)14-15-27-17-20(25)26;/h2-17H2,1H3,(H-,23,24,25,26);/q;+1/p-1.
What are the key properties of sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate?
sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate has a molecular weight of 406.50 g/mol, XLogP of -2.34, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate is sourced from PubChem (CID 165363739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).