2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate

C7H15N3O4S — CID 87189464

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1ccn(CCN)c1
InChIInChI=1S/C6H12N3.CH4O4S/c1-8-4-5-9(6-8)3-2-7;1-5-6(2,3)4/h4-6H,2-3,7H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLGIQGKYIGQHEJX-UHFFFAOYSA-M
MW237.28 g/mol
LogP-1.64
Rot. Bonds3

About 2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate

2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate (PubChem CID 87189464) has the molecular formula C7H15N3O4S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate
PubChem CID87189464
Molecular FormulaC7H15N3O4S
Molecular Weight237.28 g/mol
Exact Mass237.08
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1ccn(CCN)c1
InChIInChI=1S/C6H12N3.CH4O4S/c1-8-4-5-9(6-8)3-2-7;1-5-6(2,3)4/h4-6H,2-3,7H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLGIQGKYIGQHEJX-UHFFFAOYSA-M
XLogP-1.64
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
1-benzyl-3-methylimidazol-3-ium;methyl sulfate
CID 87443435
3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate
CID 166593540
1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate
CID 134518320
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 11290044
1-ethyl-3-methylimidazol-3-ium;propyl sulfate
CID 142693274
1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium
CID 158970323

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate (CID 87189464) is 2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate is COS(=O)(=O)[O-].C[n+]1ccn(CCN)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate?
The InChIKey is LGIQGKYIGQHEJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12N3.CH4O4S/c1-8-4-5-9(6-8)3-2-7;1-5-6(2,3)4/h4-6H,2-3,7H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate?
2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate has a molecular weight of 237.28 g/mol, XLogP of -1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethanamine;methyl sulfate is sourced from PubChem (CID 87189464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).