2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride

C5H11Cl2N3 — CID 11309913

IUPAC2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CCC1=C[NH2+]C=N1
InChIInChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H
InChIKeyPPZMYIBUHIPZOS-UHFFFAOYSA-N
MW184.07 g/mol
LogP-7.93
Rot. Bonds2

About 2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride

2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride (PubChem CID 11309913) has the molecular formula C5H11Cl2N3 and a molecular weight of 184.07 g/mol. Its IUPAC name is 2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride.

Molecular Properties

Compound Name2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride
PubChem CID11309913
Molecular FormulaC5H11Cl2N3
Molecular Weight184.07 g/mol
Exact Mass183.03
IUPAC Name2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CCC1=C[NH2+]C=N1
InChIInChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H
InChIKeyPPZMYIBUHIPZOS-UHFFFAOYSA-N
XLogP-7.93
TPSA56.61 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.07
LogP ≤ 5-7.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium
CID 23236973
[(2S)-1-(1-methyl-1H-imidazol-1-ium-4-yl)propan-2-yl]azanium
CID 60105785
[(2R)-1-(1H-imidazol-1-ium-5-yl)propan-2-yl]azanium dichloride
CID 161761048
2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine
CID 175248986
[2-fluoro-2-(1H-imidazol-1-ium-4-yl)ethyl]azanium dichloride
CID 11435612
1-prop-1-en-2-yl-1H-imidazol-1-ium dichloride
CID 22359604

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride?
The IUPAC name of 2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride (CID 11309913) is 2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride.
What is the SMILES notation for 2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride?
The canonical SMILES for 2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride is [Cl-].[Cl-].[NH3+]CCC1=C[NH2+]C=N1.
What is the InChIKey of 2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride?
The InChIKey is PPZMYIBUHIPZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H.
What are the key properties of 2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride?
2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride has a molecular weight of 184.07 g/mol, XLogP of -7.93, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-1-ium-4-yl)ethylazanium dichloride is sourced from PubChem (CID 11309913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).