bis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate

C26H52N2O4S — CID 162394160

IUPACbis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate
SMILESO=S(=O)([O-])[O-].[NH3+]C1CCC(CC2CCCCC2)CC1.[NH3+]C1CCC(CC2CCCCC2)CC1
InChIInChI=1S/2C13H25N.H2O4S/c2*14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-5(2,3)4/h2*11-13H,1-10,14H2;(H2,1,2,3,4)
InChIKeyZONZIJPILFJSRS-UHFFFAOYSA-N
MW488.78 g/mol
LogP4.18
Rot. Bonds4

About bis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate

bis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate (PubChem CID 162394160) has the molecular formula C26H52N2O4S and a molecular weight of 488.78 g/mol. Its IUPAC name is bis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate.

Molecular Properties

Compound Namebis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate
PubChem CID162394160
Molecular FormulaC26H52N2O4S
Molecular Weight488.78 g/mol
Exact Mass488.36
IUPAC Namebis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate
SMILESO=S(=O)([O-])[O-].[NH3+]C1CCC(CC2CCCCC2)CC1.[NH3+]C1CCC(CC2CCCCC2)CC1
InChIInChI=1S/2C13H25N.H2O4S/c2*14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-5(2,3)4/h2*11-13H,1-10,14H2;(H2,1,2,3,4)
InChIKeyZONZIJPILFJSRS-UHFFFAOYSA-N
XLogP4.18
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.78
LogP ≤ 54.18
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([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate?
The IUPAC name of bis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate (CID 162394160) is bis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate.
What is the SMILES notation for bis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate?
The canonical SMILES for bis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate is O=S(=O)([O-])[O-].[NH3+]C1CCC(CC2CCCCC2)CC1.[NH3+]C1CCC(CC2CCCCC2)CC1.
What is the InChIKey of bis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate?
The InChIKey is ZONZIJPILFJSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H25N.H2O4S/c2*14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-5(2,3)4/h2*11-13H,1-10,14H2;(H2,1,2,3,4).
What are the key properties of bis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate?
bis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate has a molecular weight of 488.78 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-(cyclohexylmethyl)cyclohexyl]azanium);sulfate is sourced from PubChem (CID 162394160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).