pyrrolidin-1-ium-3-ylazanium dichloride

C4H12Cl2N2 — CID 71832143

IUPACpyrrolidin-1-ium-3-ylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]C1CC[NH2+]C1
InChIInChI=1S/C4H10N2.2ClH/c5-4-1-2-6-3-4;;/h4,6H,1-3,5H2;2*1H
InChIKeyNJPNCMOUEXEGBL-UHFFFAOYSA-N
MW159.06 g/mol
LogP-8.43
Rot. Bonds

About pyrrolidin-1-ium-3-ylazanium dichloride

pyrrolidin-1-ium-3-ylazanium dichloride (PubChem CID 71832143) has the molecular formula C4H12Cl2N2 and a molecular weight of 159.06 g/mol. Its IUPAC name is pyrrolidin-1-ium-3-ylazanium dichloride.

Molecular Properties

Compound Namepyrrolidin-1-ium-3-ylazanium dichloride
PubChem CID71832143
Molecular FormulaC4H12Cl2N2
Molecular Weight159.06 g/mol
Exact Mass158.04
IUPAC Namepyrrolidin-1-ium-3-ylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]C1CC[NH2+]C1
InChIInChI=1S/C4H10N2.2ClH/c5-4-1-2-6-3-4;;/h4,6H,1-3,5H2;2*1H
InChIKeyNJPNCMOUEXEGBL-UHFFFAOYSA-N
XLogP-8.43
TPSA44.25 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.06
LogP ≤ 5-8.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-ium-3-ylazanium dichloride?
The IUPAC name of pyrrolidin-1-ium-3-ylazanium dichloride (CID 71832143) is pyrrolidin-1-ium-3-ylazanium dichloride.
What is the SMILES notation for pyrrolidin-1-ium-3-ylazanium dichloride?
The canonical SMILES for pyrrolidin-1-ium-3-ylazanium dichloride is [Cl-].[Cl-].[NH3+]C1CC[NH2+]C1.
What is the InChIKey of pyrrolidin-1-ium-3-ylazanium dichloride?
The InChIKey is NJPNCMOUEXEGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.2ClH/c5-4-1-2-6-3-4;;/h4,6H,1-3,5H2;2*1H.
What are the key properties of pyrrolidin-1-ium-3-ylazanium dichloride?
pyrrolidin-1-ium-3-ylazanium dichloride has a molecular weight of 159.06 g/mol, XLogP of -8.43, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ium-3-ylazanium dichloride is sourced from PubChem (CID 71832143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).