1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide

C42H87BrN2 — CID 67791728

IUPAC1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide
SMILESCCCCCCCCCCCCCCCCCC(CC)[NH+]1CCN(CC)C1CCCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C42H86N2.BrH/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(7-3)44-40-39-43(8-4)42(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;/h41-42H,5-40H2,1-4H3;1H
InChIKeyQDPDOFMCNIPCFK-UHFFFAOYSA-N
MW700.08 g/mol
LogP9.84
Rot. Bonds35

About 1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide

1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide (PubChem CID 67791728) has the molecular formula C42H87BrN2 and a molecular weight of 700.08 g/mol. Its IUPAC name is 1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide.

Molecular Properties

Compound Name1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide
PubChem CID67791728
Molecular FormulaC42H87BrN2
Molecular Weight700.08 g/mol
Exact Mass698.61
IUPAC Name1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide
SMILESCCCCCCCCCCCCCCCCCC(CC)[NH+]1CCN(CC)C1CCCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C42H86N2.BrH/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(7-3)44-40-39-43(8-4)42(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;/h41-42H,5-40H2,1-4H3;1H
InChIKeyQDPDOFMCNIPCFK-UHFFFAOYSA-N
XLogP9.84
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.08
LogP ≤ 59.84
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-3-octadecan-3-yl-2-pentadecylimidazolidin-3-ium chloride
CID 67791513
ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol
CID 88520074
1-ethyl-2-hexadecylpiperidine
CID 159279911
1,1-dichloroheptane
CID 13184
1-heptan-3-ylpyrrolidin-1-ium chloride
CID 172792610
2-(3-ethyl-2-heptadecylimidazolidin-1-yl)ethanol
CID 57356059
1-methyl-3-octadecan-3-yl-2-pentadecylimidazolidine;hydrochloride
CID 173344905
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
3-chlorohexadecane
CID 63459281

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide?
The IUPAC name of 1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide (CID 67791728) is 1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide.
What is the SMILES notation for 1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide?
The canonical SMILES for 1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide is CCCCCCCCCCCCCCCCCC(CC)[NH+]1CCN(CC)C1CCCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of 1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide?
The InChIKey is QDPDOFMCNIPCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86N2.BrH/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(7-3)44-40-39-43(8-4)42(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;/h41-42H,5-40H2,1-4H3;1H.
What are the key properties of 1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide?
1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide has a molecular weight of 700.08 g/mol, XLogP of 9.84, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-heptadecyl-3-icosan-3-ylimidazolidin-3-ium bromide is sourced from PubChem (CID 67791728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).