3-azaniumylpropylazanium;methanesulfonate

C5H18N2O6S2 — CID 87750921

IUPAC3-azaniumylpropylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].[NH3+]CCC[NH3+]
InChIInChI=1S/C3H10N2.2CH4O3S/c4-2-1-3-5;2*1-5(2,3)4/h1-5H2;2*1H3,(H,2,3,4)
InChIKeyXOXUKMGQTRROLJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP-3.82
Rot. Bonds2

About 3-azaniumylpropylazanium;methanesulfonate

3-azaniumylpropylazanium;methanesulfonate (PubChem CID 87750921) has the molecular formula C5H18N2O6S2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-azaniumylpropylazanium;methanesulfonate.

Molecular Properties

Compound Name3-azaniumylpropylazanium;methanesulfonate
PubChem CID87750921
Molecular FormulaC5H18N2O6S2
Molecular Weight266.34 g/mol
Exact Mass266.06
IUPAC Name3-azaniumylpropylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].[NH3+]CCC[NH3+]
InChIInChI=1S/C3H10N2.2CH4O3S/c4-2-1-3-5;2*1-5(2,3)4/h1-5H2;2*1H3,(H,2,3,4)
InChIKeyXOXUKMGQTRROLJ-UHFFFAOYSA-N
XLogP-3.82
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 5-3.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azaniumylpropylazanium;methanesulfonate?
The IUPAC name of 3-azaniumylpropylazanium;methanesulfonate (CID 87750921) is 3-azaniumylpropylazanium;methanesulfonate.
What is the SMILES notation for 3-azaniumylpropylazanium;methanesulfonate?
The canonical SMILES for 3-azaniumylpropylazanium;methanesulfonate is CS(=O)(=O)[O-].CS(=O)(=O)[O-].[NH3+]CCC[NH3+].
What is the InChIKey of 3-azaniumylpropylazanium;methanesulfonate?
The InChIKey is XOXUKMGQTRROLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10N2.2CH4O3S/c4-2-1-3-5;2*1-5(2,3)4/h1-5H2;2*1H3,(H,2,3,4).
What are the key properties of 3-azaniumylpropylazanium;methanesulfonate?
3-azaniumylpropylazanium;methanesulfonate has a molecular weight of 266.34 g/mol, XLogP of -3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumylpropylazanium;methanesulfonate is sourced from PubChem (CID 87750921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).