1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride

C7H12ClN3O — CID 175034207

IUPAC1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride
SMILESC=Cn1cc[n+](CC(N)O)c1.[Cl-]
InChIInChI=1S/C7H12N3O.ClH/c1-2-9-3-4-10(6-9)5-7(8)11;/h2-4,6-7,11H,1,5,8H2;1H/q+1;/p-1
InChIKeyRINXRZLQNGDASZ-UHFFFAOYSA-M
MW189.65 g/mol
LogP-3.84
Rot. Bonds3

About 1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride

1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride (PubChem CID 175034207) has the molecular formula C7H12ClN3O and a molecular weight of 189.65 g/mol. Its IUPAC name is 1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride.

Molecular Properties

Compound Name1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride
PubChem CID175034207
Molecular FormulaC7H12ClN3O
Molecular Weight189.65 g/mol
Exact Mass189.07
IUPAC Name1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride
SMILESC=Cn1cc[n+](CC(N)O)c1.[Cl-]
InChIInChI=1S/C7H12N3O.ClH/c1-2-9-3-4-10(6-9)5-7(8)11;/h2-4,6-7,11H,1,5,8H2;1H/q+1;/p-1
InChIKeyRINXRZLQNGDASZ-UHFFFAOYSA-M
XLogP-3.84
TPSA55.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.65
LogP ≤ 5-3.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride?
The IUPAC name of 1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride (CID 175034207) is 1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride.
What is the SMILES notation for 1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride?
The canonical SMILES for 1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride is C=Cn1cc[n+](CC(N)O)c1.[Cl-].
What is the InChIKey of 1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride?
The InChIKey is RINXRZLQNGDASZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12N3O.ClH/c1-2-9-3-4-10(6-9)5-7(8)11;/h2-4,6-7,11H,1,5,8H2;1H/q+1;/p-1.
What are the key properties of 1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride?
1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride has a molecular weight of 189.65 g/mol, XLogP of -3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-ethenylimidazol-1-ium-1-yl)ethanol chloride is sourced from PubChem (CID 175034207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).