1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride

C38H79ClN2 — CID 67791513

IUPAC1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride
SMILESCCCCCCCCCCCCCCCC(CC)[NH+]1CCN(CC)C1CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C38H78N2.ClH/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-37(7-3)40-36-35-39(8-4)38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;/h37-38H,5-36H2,1-4H3;1H
InChIKeyZDGSXBWMDLKYPA-UHFFFAOYSA-N
MW599.52 g/mol
LogP8.28
Rot. Bonds31

About 1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride

1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride (PubChem CID 67791513) has the molecular formula C38H79ClN2 and a molecular weight of 599.52 g/mol. Its IUPAC name is 1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride.

Molecular Properties

Compound Name1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride
PubChem CID67791513
Molecular FormulaC38H79ClN2
Molecular Weight599.52 g/mol
Exact Mass598.59
IUPAC Name1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride
SMILESCCCCCCCCCCCCCCCC(CC)[NH+]1CCN(CC)C1CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C38H78N2.ClH/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-37(7-3)40-36-35-39(8-4)38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;/h37-38H,5-36H2,1-4H3;1H
InChIKeyZDGSXBWMDLKYPA-UHFFFAOYSA-N
XLogP8.28
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide
CID 67791728
ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol
CID 88520074
1-heptan-3-ylpyrrolidin-1-ium chloride
CID 172792610
1-ethyl-2-hexadecylpiperidine
CID 159279911
1,1-dichloroheptane
CID 13184
2-(3-ethyl-2-heptadecylimidazolidin-1-yl)ethanol
CID 57356059
1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride
CID 173344905
1-(3-ethyl-1,4-dithian-2-yl)nonylhydrazine
CID 105259853
2-heptadecyl-1-icosan-3-yl-3-methylimidazolidine;hydrochloride
CID 173344833
N-nonan-2-yl-N-propylnonan-2-amine
CID 134607063
1-nonan-3-yl-2-pentylcyclopropane
CID 20771222
3-chlorohenicosane
CID 87067964

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride?
The IUPAC name of 1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride (CID 67791513) is 1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride.
What is the SMILES notation for 1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride?
The canonical SMILES for 1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride is CCCCCCCCCCCCCCCC(CC)[NH+]1CCN(CC)C1CCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of 1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride?
The InChIKey is ZDGSXBWMDLKYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78N2.ClH/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-37(7-3)40-36-35-39(8-4)38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;/h37-38H,5-36H2,1-4H3;1H.
What are the key properties of 1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride?
1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride has a molecular weight of 599.52 g/mol, XLogP of 8.28, 31 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride is sourced from PubChem (CID 67791513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).