3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride

C6H11Cl2N3O2 — CID 166000411

IUPAC3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride
SMILESCl.Cl.NCCn1cncc1C(=O)O
InChIInChI=1S/C6H9N3O2.2ClH/c7-1-2-9-4-8-3-5(9)6(10)11;;/h3-4H,1-2,7H2,(H,10,11);2*1H
InChIKeyLFFBKICHYNEVTQ-UHFFFAOYSA-N
MW228.08 g/mol
LogP0.38
Rot. Bonds3

About 3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride

3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride (PubChem CID 166000411) has the molecular formula C6H11Cl2N3O2 and a molecular weight of 228.08 g/mol. Its IUPAC name is 3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride
PubChem CID166000411
Molecular FormulaC6H11Cl2N3O2
Molecular Weight228.08 g/mol
Exact Mass227.02
IUPAC Name3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride
SMILESCl.Cl.NCCn1cncc1C(=O)O
InChIInChI=1S/C6H9N3O2.2ClH/c7-1-2-9-4-8-3-5(9)6(10)11;;/h3-4H,1-2,7H2,(H,10,11);2*1H
InChIKeyLFFBKICHYNEVTQ-UHFFFAOYSA-N
XLogP0.38
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride?
The IUPAC name of 3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride (CID 166000411) is 3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride is Cl.Cl.NCCn1cncc1C(=O)O.
What is the InChIKey of 3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride?
The InChIKey is LFFBKICHYNEVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.2ClH/c7-1-2-9-4-8-3-5(9)6(10)11;;/h3-4H,1-2,7H2,(H,10,11);2*1H.
What are the key properties of 3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride?
3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride has a molecular weight of 228.08 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)imidazole-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 166000411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).