3-(cyclohexylazaniumyl)propyl sulfate

C9H19NO4S — CID 135080203

IUPAC3-(cyclohexylazaniumyl)propyl sulfate
SMILESO=S(=O)([O-])OCCC[NH2+]C1CCCCC1
InChIInChI=1S/C9H19NO4S/c11-15(12,13)14-8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
InChIKeyFFYHGGSTIUJJDR-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.25
Rot. Bonds6

About 3-(cyclohexylazaniumyl)propyl sulfate

3-(cyclohexylazaniumyl)propyl sulfate (PubChem CID 135080203) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(cyclohexylazaniumyl)propyl sulfate.

Molecular Properties

Compound Name3-(cyclohexylazaniumyl)propyl sulfate
PubChem CID135080203
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-(cyclohexylazaniumyl)propyl sulfate
SMILESO=S(=O)([O-])OCCC[NH2+]C1CCCCC1
InChIInChI=1S/C9H19NO4S/c11-15(12,13)14-8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
InChIKeyFFYHGGSTIUJJDR-UHFFFAOYSA-N
XLogP-0.25
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
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 3-(cyclohexylazaniumyl)propyl sulfate?
The IUPAC name of 3-(cyclohexylazaniumyl)propyl sulfate (CID 135080203) is 3-(cyclohexylazaniumyl)propyl sulfate.
What is the SMILES notation for 3-(cyclohexylazaniumyl)propyl sulfate?
The canonical SMILES for 3-(cyclohexylazaniumyl)propyl sulfate is O=S(=O)([O-])OCCC[NH2+]C1CCCCC1.
What is the InChIKey of 3-(cyclohexylazaniumyl)propyl sulfate?
The InChIKey is FFYHGGSTIUJJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c11-15(12,13)14-8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13).
What are the key properties of 3-(cyclohexylazaniumyl)propyl sulfate?
3-(cyclohexylazaniumyl)propyl sulfate has a molecular weight of 237.32 g/mol, XLogP of -0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylazaniumyl)propyl sulfate is sourced from PubChem (CID 135080203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).