pentylazanium;sulfate

C10H28N2O4S — CID 87867643

IUPACpentylazanium;sulfate
SMILESCCCCC[NH3+].CCCCC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C5H13N.H2O4S/c2*1-2-3-4-5-6;1-5(2,3)4/h2*2-6H2,1H3;(H2,1,2,3,4)
InChIKeyCPZDJDCKDKBJKJ-UHFFFAOYSA-N
MW272.41 g/mol
LogP-0.50
Rot. Bonds6

About pentylazanium;sulfate

pentylazanium;sulfate (PubChem CID 87867643) has the molecular formula C10H28N2O4S and a molecular weight of 272.41 g/mol. Its IUPAC name is pentylazanium;sulfate.

Molecular Properties

Compound Namepentylazanium;sulfate
PubChem CID87867643
Molecular FormulaC10H28N2O4S
Molecular Weight272.41 g/mol
Exact Mass272.18
IUPAC Namepentylazanium;sulfate
SMILESCCCCC[NH3+].CCCCC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C5H13N.H2O4S/c2*1-2-3-4-5-6;1-5(2,3)4/h2*2-6H2,1H3;(H2,1,2,3,4)
InChIKeyCPZDJDCKDKBJKJ-UHFFFAOYSA-N
XLogP-0.50
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentylazanium;sulfate?
The IUPAC name of pentylazanium;sulfate (CID 87867643) is pentylazanium;sulfate.
What is the SMILES notation for pentylazanium;sulfate?
The canonical SMILES for pentylazanium;sulfate is CCCCC[NH3+].CCCCC[NH3+].O=S(=O)([O-])[O-].
What is the InChIKey of pentylazanium;sulfate?
The InChIKey is CPZDJDCKDKBJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H13N.H2O4S/c2*1-2-3-4-5-6;1-5(2,3)4/h2*2-6H2,1H3;(H2,1,2,3,4).
What are the key properties of pentylazanium;sulfate?
pentylazanium;sulfate has a molecular weight of 272.41 g/mol, XLogP of -0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentylazanium;sulfate is sourced from PubChem (CID 87867643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).