2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate

C6H15N3O4S — CID 88712475

IUPAC2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate
SMILESCOS(=O)(=O)[O-].NCC[NH+]1C=NCC1
InChIInChI=1S/C5H11N3.CH4O4S/c6-1-3-8-4-2-7-5-8;1-5-6(2,3)4/h5H,1-4,6H2;1H3,(H,2,3,4)
InChIKeyLGTKAQZOFVSOHG-UHFFFAOYSA-N
MW225.27 g/mol
LogP-3.04
Rot. Bonds3

About 2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate

2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate (PubChem CID 88712475) has the molecular formula C6H15N3O4S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate
PubChem CID88712475
Molecular FormulaC6H15N3O4S
Molecular Weight225.27 g/mol
Exact Mass225.08
IUPAC Name2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate
SMILESCOS(=O)(=O)[O-].NCC[NH+]1C=NCC1
InChIInChI=1S/C5H11N3.CH4O4S/c6-1-3-8-4-2-7-5-8;1-5-6(2,3)4/h5H,1-4,6H2;1H3,(H,2,3,4)
InChIKeyLGTKAQZOFVSOHG-UHFFFAOYSA-N
XLogP-3.04
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-3.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Imidazolinium methyl sulfate
CID 57451944
1-Ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
CID 18955818
4,5-dihydro-1H-imidazol-1-ium;methyl sulfite
CID 19882038
4,5-dihydro-1H-imidazol-1-ium;ethyl sulfate
CID 21664330
2,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium;methyl sulfate
CID 21757575
4,5-dihydro-1H-imidazol-3-ium;methyl sulfate
CID 21924951
4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate
CID 87073817
diethyl sulfate;4,5-dihydro-1H-imidazole
CID 87481147
4,5-dihydro-1H-imidazole;dimethyl sulfate
CID 87481178
bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate
CID 87494178
1,1-Dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate
CID 87521878
1-(4,5-Dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate
CID 87964422

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate (CID 88712475) is 2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate is COS(=O)(=O)[O-].NCC[NH+]1C=NCC1.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate?
The InChIKey is LGTKAQZOFVSOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3.CH4O4S/c6-1-3-8-4-2-7-5-8;1-5-6(2,3)4/h5H,1-4,6H2;1H3,(H,2,3,4).
What are the key properties of 2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate?
2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate has a molecular weight of 225.27 g/mol, XLogP of -3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate is sourced from PubChem (CID 88712475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).