sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate

C17H31N2NaO2 — CID 175814097

IUPACsodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate
SMILESCCCCCCCCCCCCC1=NCCN1CC(=O)[O-].[Na+]
InChIInChI=1S/C17H32N2O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-18-13-14-19(16)15-17(20)21;/h2-15H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyLEZFYVMEZLEQEO-UHFFFAOYSA-M
MW318.44 g/mol
LogP-0.23
Rot. Bonds13

About sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate

sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate (PubChem CID 175814097) has the molecular formula C17H31N2NaO2 and a molecular weight of 318.44 g/mol. Its IUPAC name is sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate.

Molecular Properties

Compound Namesodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate
PubChem CID175814097
Molecular FormulaC17H31N2NaO2
Molecular Weight318.44 g/mol
Exact Mass318.23
IUPAC Namesodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate
SMILESCCCCCCCCCCCCC1=NCCN1CC(=O)[O-].[Na+]
InChIInChI=1S/C17H32N2O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-18-13-14-19(16)15-17(20)21;/h2-15H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyLEZFYVMEZLEQEO-UHFFFAOYSA-M
XLogP-0.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)acetic acid
CID 57142783
2-(2-hexadecyl-4,5-dihydroimidazol-1-yl)acetic acid;2-(trimethylazaniumyl)acetate
CID 20538035
1-pentyl-2-undecyl-4,5-dihydroimidazole
CID 67928425
2-(2-docosyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67140518
ethanol;2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanol
CID 158671442
2-(2-octadecyl-4,5-dihydroimidazol-1-yl)ethanol;hydrobromide
CID 122612770
CID 90309566
CID 90309566
disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate)
CID 141136556
(2-pentyl-4,5-dihydroimidazol-1-yl)methanamine
CID 69018271
acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one
CID 173436266
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid
CID 70551983
N-[2-(2-pentadecyl-4,5-dihydroimidazol-1-yl)ethyl]hexadecanamide
CID 3017980

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate?
The IUPAC name of sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate (CID 175814097) is sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate.
What is the SMILES notation for sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate?
The canonical SMILES for sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate is CCCCCCCCCCCCC1=NCCN1CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate?
The InChIKey is LEZFYVMEZLEQEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H32N2O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-18-13-14-19(16)15-17(20)21;/h2-15H2,1H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate?
sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate has a molecular weight of 318.44 g/mol, XLogP of -0.23, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate is sourced from PubChem (CID 175814097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).