2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate

C18H41N3O4S — CID 57356327

IUPAC2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate
SMILESCCCCCCC(C)(C)C1N(CC)CC[NH+]1CCN.CCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N3.C2H6O4S/c1-5-7-8-9-10-16(3,4)15-18(6-2)13-14-19(15)12-11-17;1-2-6-7(3,4)5/h15H,5-14,17H2,1-4H3;2H2,1H3,(H,3,4,5)
InChIKeyRCAJPFMDFGRZOU-UHFFFAOYSA-N
MW395.61 g/mol
LogP0.97
Rot. Bonds11

About 2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate

2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate (PubChem CID 57356327) has the molecular formula C18H41N3O4S and a molecular weight of 395.61 g/mol. Its IUPAC name is 2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate.

Molecular Properties

Compound Name2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate
PubChem CID57356327
Molecular FormulaC18H41N3O4S
Molecular Weight395.61 g/mol
Exact Mass395.28
IUPAC Name2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate
SMILESCCCCCCC(C)(C)C1N(CC)CC[NH+]1CCN.CCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N3.C2H6O4S/c1-5-7-8-9-10-16(3,4)15-18(6-2)13-14-19(15)12-11-17;1-2-6-7(3,4)5/h15H,5-14,17H2,1-4H3;2H2,1H3,(H,3,4,5)
InChIKeyRCAJPFMDFGRZOU-UHFFFAOYSA-N
XLogP0.97
TPSA100.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate?
The IUPAC name of 2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate (CID 57356327) is 2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate.
What is the SMILES notation for 2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate?
The canonical SMILES for 2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate is CCCCCCC(C)(C)C1N(CC)CC[NH+]1CCN.CCOS(=O)(=O)[O-].
What is the InChIKey of 2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate?
The InChIKey is RCAJPFMDFGRZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3.C2H6O4S/c1-5-7-8-9-10-16(3,4)15-18(6-2)13-14-19(15)12-11-17;1-2-6-7(3,4)5/h15H,5-14,17H2,1-4H3;2H2,1H3,(H,3,4,5).
What are the key properties of 2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate?
2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate has a molecular weight of 395.61 g/mol, XLogP of 0.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-2-(2-methyloctan-2-yl)imidazolidin-1-ium-1-yl]ethanamine;ethyl sulfate is sourced from PubChem (CID 57356327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).