3-(cyclohexylamino)propyl sulfate

C9H18NO4S- — CID 102483463

IUPAC3-(cyclohexylamino)propyl sulfate
SMILESO=S(=O)([O-])OCCCNC1CCCCC1
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)/p-1
InChIKeyFFYHGGSTIUJJDR-UHFFFAOYSA-M
MW236.31 g/mol
LogP0.78
Rot. Bonds6

About 3-(cyclohexylamino)propyl sulfate

3-(cyclohexylamino)propyl sulfate (PubChem CID 102483463) has the molecular formula C9H18NO4S- and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(cyclohexylamino)propyl sulfate.

Molecular Properties

Compound Name3-(cyclohexylamino)propyl sulfate
PubChem CID102483463
Molecular FormulaC9H18NO4S-
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC Name3-(cyclohexylamino)propyl sulfate
SMILESO=S(=O)([O-])OCCCNC1CCCCC1
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)/p-1
InChIKeyFFYHGGSTIUJJDR-UHFFFAOYSA-M
XLogP0.78
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(cyclohexylamino)propyl sulfate?
The IUPAC name of 3-(cyclohexylamino)propyl sulfate (CID 102483463) is 3-(cyclohexylamino)propyl sulfate.
What is the SMILES notation for 3-(cyclohexylamino)propyl sulfate?
The canonical SMILES for 3-(cyclohexylamino)propyl sulfate is O=S(=O)([O-])OCCCNC1CCCCC1.
What is the InChIKey of 3-(cyclohexylamino)propyl sulfate?
The InChIKey is FFYHGGSTIUJJDR-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(cyclohexylamino)propyl sulfate?
3-(cyclohexylamino)propyl sulfate has a molecular weight of 236.31 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)propyl sulfate is sourced from PubChem (CID 102483463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).