[amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate

C5H10N3O4S+ — CID 123643432

IUPAC[amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate
SMILESC[n+]1ccn(C(N)OS(=O)(=O)O)c1
InChIInChI=1S/C5H9N3O4S/c1-7-2-3-8(4-7)5(6)12-13(9,10)11/h2-5H,6H2,1H3/p+1
InChIKeyFVFONOSJRLCTSH-UHFFFAOYSA-O
MW208.22 g/mol
LogP-1.45
Rot. Bonds3

About [amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate

[amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate (PubChem CID 123643432) has the molecular formula C5H10N3O4S+ and a molecular weight of 208.22 g/mol. Its IUPAC name is [amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate.

Molecular Properties

Compound Name[amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate
PubChem CID123643432
Molecular FormulaC5H10N3O4S+
Molecular Weight208.22 g/mol
Exact Mass208.04
IUPAC Name[amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate
SMILESC[n+]1ccn(C(N)OS(=O)(=O)O)c1
InChIInChI=1S/C5H9N3O4S/c1-7-2-3-8(4-7)5(6)12-13(9,10)11/h2-5H,6H2,1H3/p+1
InChIKeyFVFONOSJRLCTSH-UHFFFAOYSA-O
XLogP-1.45
TPSA98.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide
CID 169097436
1-(3-methylimidazol-3-ium-1-yl)ethanol hexafluorophosphate
CID 159548891
boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175597926
2-[1-(3-methylimidazol-3-ium-1-yl)ethoxy]ethanol
CID 87744548
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714
tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate
CID 175597927
2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride
CID 175114861
2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175140991
1-(2-fluoro-1-methoxyethyl)-3-methylimidazol-3-ium
CID 150459177
1-(3-methylimidazol-3-ium-1-yl)butyl acetate
CID 175074173
3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
CID 176654185
trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate
CID 175193429

Frequently Asked Questions

What is the IUPAC name of [amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate?
The IUPAC name of [amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate (CID 123643432) is [amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate.
What is the SMILES notation for [amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate?
The canonical SMILES for [amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate is C[n+]1ccn(C(N)OS(=O)(=O)O)c1.
What is the InChIKey of [amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate?
The InChIKey is FVFONOSJRLCTSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9N3O4S/c1-7-2-3-8(4-7)5(6)12-13(9,10)11/h2-5H,6H2,1H3/p+1.
What are the key properties of [amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate?
[amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate has a molecular weight of 208.22 g/mol, XLogP of -1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate is sourced from PubChem (CID 123643432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).