1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate

C6H15N3O4S — CID 87964422

IUPAC1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate
SMILESCC(N)N1C=NCC1.COS(=O)(=O)O
InChIInChI=1S/C5H11N3.CH4O4S/c1-5(6)8-3-2-7-4-8;1-5-6(2,3)4/h4-5H,2-3,6H2,1H3;1H3,(H,2,3,4)
InChIKeyXNSJCYOMHWGFBC-UHFFFAOYSA-N
MW225.27 g/mol
LogP-0.93
Rot. Bonds2

About 1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate

1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate (PubChem CID 87964422) has the molecular formula C6H15N3O4S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate.

Molecular Properties

Compound Name1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate
PubChem CID87964422
Molecular FormulaC6H15N3O4S
Molecular Weight225.27 g/mol
Exact Mass225.08
IUPAC Name1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate
SMILESCC(N)N1C=NCC1.COS(=O)(=O)O
InChIInChI=1S/C5H11N3.CH4O4S/c1-5(6)8-3-2-7-4-8;1-5-6(2,3)4/h4-5H,2-3,6H2,1H3;1H3,(H,2,3,4)
InChIKeyXNSJCYOMHWGFBC-UHFFFAOYSA-N
XLogP-0.93
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate?
The IUPAC name of 1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate (CID 87964422) is 1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate.
What is the SMILES notation for 1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate?
The canonical SMILES for 1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate is CC(N)N1C=NCC1.COS(=O)(=O)O.
What is the InChIKey of 1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate?
The InChIKey is XNSJCYOMHWGFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3.CH4O4S/c1-5(6)8-3-2-7-4-8;1-5-6(2,3)4/h4-5H,2-3,6H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate?
1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate has a molecular weight of 225.27 g/mol, XLogP of -0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate is sourced from PubChem (CID 87964422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).