bis(tripropylazanium);sulfate

C18H44N2O4S — CID 87903975

IUPACbis(tripropylazanium);sulfate
SMILESCCC[NH+](CCC)CCC.CCC[NH+](CCC)CCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C9H21N.H2O4S/c2*1-4-7-10(8-5-2)9-6-3;1-5(2,3)4/h2*4-9H2,1-3H3;(H2,1,2,3,4)
InChIKeyJHDLAAOLTALPDG-UHFFFAOYSA-N
MW384.63 g/mol
LogP0.86
Rot. Bonds12

About bis(tripropylazanium);sulfate

bis(tripropylazanium);sulfate (PubChem CID 87903975) has the molecular formula C18H44N2O4S and a molecular weight of 384.63 g/mol. Its IUPAC name is bis(tripropylazanium);sulfate.

Molecular Properties

Compound Namebis(tripropylazanium);sulfate
PubChem CID87903975
Molecular FormulaC18H44N2O4S
Molecular Weight384.63 g/mol
Exact Mass384.30
IUPAC Namebis(tripropylazanium);sulfate
SMILESCCC[NH+](CCC)CCC.CCC[NH+](CCC)CCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C9H21N.H2O4S/c2*1-4-7-10(8-5-2)9-6-3;1-5(2,3)4/h2*4-9H2,1-3H3;(H2,1,2,3,4)
InChIKeyJHDLAAOLTALPDG-UHFFFAOYSA-N
XLogP0.86
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 bis(tripropylazanium);sulfate?
The IUPAC name of bis(tripropylazanium);sulfate (CID 87903975) is bis(tripropylazanium);sulfate.
What is the SMILES notation for bis(tripropylazanium);sulfate?
The canonical SMILES for bis(tripropylazanium);sulfate is CCC[NH+](CCC)CCC.CCC[NH+](CCC)CCC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(tripropylazanium);sulfate?
The InChIKey is JHDLAAOLTALPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H21N.H2O4S/c2*1-4-7-10(8-5-2)9-6-3;1-5(2,3)4/h2*4-9H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis(tripropylazanium);sulfate?
bis(tripropylazanium);sulfate has a molecular weight of 384.63 g/mol, XLogP of 0.86, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tripropylazanium);sulfate is sourced from PubChem (CID 87903975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).