dodecylazanium;sulfate;trihydrate

C24H62N2O7S — CID 139053096

IUPACdodecylazanium;sulfate;trihydrate
SMILESCCCCCCCCCCCC[NH3+].CCCCCCCCCCCC[NH3+].O.O.O.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H27N.H2O4S.3H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-5(2,3)4;;;/h2*2-13H2,1H3;(H2,1,2,3,4);3*1H2
InChIKeyUIGVWGZZKMOWMB-UHFFFAOYSA-N
MW522.83 g/mol
LogP2.49
Rot. Bonds20

About dodecylazanium;sulfate;trihydrate

dodecylazanium;sulfate;trihydrate (PubChem CID 139053096) has the molecular formula C24H62N2O7S and a molecular weight of 522.83 g/mol. Its IUPAC name is dodecylazanium;sulfate;trihydrate.

Molecular Properties

Compound Namedodecylazanium;sulfate;trihydrate
PubChem CID139053096
Molecular FormulaC24H62N2O7S
Molecular Weight522.83 g/mol
Exact Mass522.43
IUPAC Namedodecylazanium;sulfate;trihydrate
SMILESCCCCCCCCCCCC[NH3+].CCCCCCCCCCCC[NH3+].O.O.O.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H27N.H2O4S.3H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-5(2,3)4;;;/h2*2-13H2,1H3;(H2,1,2,3,4);3*1H2
InChIKeyUIGVWGZZKMOWMB-UHFFFAOYSA-N
XLogP2.49
TPSA230.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.83
LogP ≤ 52.49
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 dodecylazanium;sulfate;trihydrate?
The IUPAC name of dodecylazanium;sulfate;trihydrate (CID 139053096) is dodecylazanium;sulfate;trihydrate.
What is the SMILES notation for dodecylazanium;sulfate;trihydrate?
The canonical SMILES for dodecylazanium;sulfate;trihydrate is CCCCCCCCCCCC[NH3+].CCCCCCCCCCCC[NH3+].O.O.O.O=S(=O)([O-])[O-].
What is the InChIKey of dodecylazanium;sulfate;trihydrate?
The InChIKey is UIGVWGZZKMOWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27N.H2O4S.3H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-5(2,3)4;;;/h2*2-13H2,1H3;(H2,1,2,3,4);3*1H2.
What are the key properties of dodecylazanium;sulfate;trihydrate?
dodecylazanium;sulfate;trihydrate has a molecular weight of 522.83 g/mol, XLogP of 2.49, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylazanium;sulfate;trihydrate is sourced from PubChem (CID 139053096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).