bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate

C44H92N2O4S — CID 67766583

IUPACbis(12-cyclohexyldodecyl(diethyl)azanium);sulfate
SMILESCC[NH+](CC)CCCCCCCCCCCCC1CCCCC1.CC[NH+](CC)CCCCCCCCCCCCC1CCCCC1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C22H45N.H2O4S/c2*1-3-23(4-2)21-17-12-10-8-6-5-7-9-11-14-18-22-19-15-13-16-20-22;1-5(2,3)4/h2*22H,3-21H2,1-2H3;(H2,1,2,3,4)
InChIKeyHTTZHRMRTZOWBV-UHFFFAOYSA-N
MW745.30 g/mol
LogP10.23
Rot. Bonds30

About bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate

bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate (PubChem CID 67766583) has the molecular formula C44H92N2O4S and a molecular weight of 745.30 g/mol. Its IUPAC name is bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate.

Molecular Properties

Compound Namebis(12-cyclohexyldodecyl(diethyl)azanium);sulfate
PubChem CID67766583
Molecular FormulaC44H92N2O4S
Molecular Weight745.30 g/mol
Exact Mass744.68
IUPAC Namebis(12-cyclohexyldodecyl(diethyl)azanium);sulfate
SMILESCC[NH+](CC)CCCCCCCCCCCCC1CCCCC1.CC[NH+](CC)CCCCCCCCCCCCC1CCCCC1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C22H45N.H2O4S/c2*1-3-23(4-2)21-17-12-10-8-6-5-7-9-11-14-18-22-19-15-13-16-20-22;1-5(2,3)4/h2*22H,3-21H2,1-2H3;(H2,1,2,3,4)
InChIKeyHTTZHRMRTZOWBV-UHFFFAOYSA-N
XLogP10.23
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.30
LogP ≤ 510.23
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 bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate?
The IUPAC name of bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate (CID 67766583) is bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate.
What is the SMILES notation for bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate?
The canonical SMILES for bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate is CC[NH+](CC)CCCCCCCCCCCCC1CCCCC1.CC[NH+](CC)CCCCCCCCCCCCC1CCCCC1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate?
The InChIKey is HTTZHRMRTZOWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H45N.H2O4S/c2*1-3-23(4-2)21-17-12-10-8-6-5-7-9-11-14-18-22-19-15-13-16-20-22;1-5(2,3)4/h2*22H,3-21H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate?
bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate has a molecular weight of 745.30 g/mol, XLogP of 10.23, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(12-cyclohexyldodecyl(diethyl)azanium);sulfate is sourced from PubChem (CID 67766583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).