4-azaniumylbutylazanium dichloride

C4H14Cl2N2 — CID 517672

IUPAC4-azaniumylbutylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CCCC[NH3+]
InChIInChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H
InChIKeyXXWCODXIQWIHQN-UHFFFAOYSA-N
MW161.08 g/mol
LogP-7.74
Rot. Bonds3

About 4-azaniumylbutylazanium dichloride

4-azaniumylbutylazanium dichloride (PubChem CID 517672) has the molecular formula C4H14Cl2N2 and a molecular weight of 161.08 g/mol. Its IUPAC name is 4-azaniumylbutylazanium dichloride.

Molecular Properties

Compound Name4-azaniumylbutylazanium dichloride
PubChem CID517672
Molecular FormulaC4H14Cl2N2
Molecular Weight161.08 g/mol
Exact Mass160.05
IUPAC Name4-azaniumylbutylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CCCC[NH3+]
InChIInChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H
InChIKeyXXWCODXIQWIHQN-UHFFFAOYSA-N
XLogP-7.74
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.08
LogP ≤ 5-7.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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 4-azaniumylbutylazanium dichloride?
The IUPAC name of 4-azaniumylbutylazanium dichloride (CID 517672) is 4-azaniumylbutylazanium dichloride.
What is the SMILES notation for 4-azaniumylbutylazanium dichloride?
The canonical SMILES for 4-azaniumylbutylazanium dichloride is [Cl-].[Cl-].[NH3+]CCCC[NH3+].
What is the InChIKey of 4-azaniumylbutylazanium dichloride?
The InChIKey is XXWCODXIQWIHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H.
What are the key properties of 4-azaniumylbutylazanium dichloride?
4-azaniumylbutylazanium dichloride has a molecular weight of 161.08 g/mol, XLogP of -7.74, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaniumylbutylazanium dichloride is sourced from PubChem (CID 517672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).