2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride

C5H14Cl2N6 — CID 139169021

IUPAC2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CC[NH2+]CCn1cnnn1
InChIInChI=1S/C5H12N6.2ClH/c6-1-2-7-3-4-11-5-8-9-10-11;;/h5,7H,1-4,6H2;2*1H
InChIKeyXHDCEBHEVMVLMD-UHFFFAOYSA-N
MW229.11 g/mol
LogP-9.51
Rot. Bonds5

About 2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride

2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride (PubChem CID 139169021) has the molecular formula C5H14Cl2N6 and a molecular weight of 229.11 g/mol. Its IUPAC name is 2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride.

Molecular Properties

Compound Name2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride
PubChem CID139169021
Molecular FormulaC5H14Cl2N6
Molecular Weight229.11 g/mol
Exact Mass228.07
IUPAC Name2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CC[NH2+]CCn1cnnn1
InChIInChI=1S/C5H12N6.2ClH/c6-1-2-7-3-4-11-5-8-9-10-11;;/h5,7H,1-4,6H2;2*1H
InChIKeyXHDCEBHEVMVLMD-UHFFFAOYSA-N
XLogP-9.51
TPSA87.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.11
LogP ≤ 5-9.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride?
The IUPAC name of 2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride (CID 139169021) is 2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride.
What is the SMILES notation for 2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride?
The canonical SMILES for 2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride is [Cl-].[Cl-].[NH3+]CC[NH2+]CCn1cnnn1.
What is the InChIKey of 2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride?
The InChIKey is XHDCEBHEVMVLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N6.2ClH/c6-1-2-7-3-4-11-5-8-9-10-11;;/h5,7H,1-4,6H2;2*1H.
What are the key properties of 2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride?
2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride has a molecular weight of 229.11 g/mol, XLogP of -9.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl-[2-(tetrazol-1-yl)ethyl]azanium dichloride is sourced from PubChem (CID 139169021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).