3-(cyclohexylamino)propyl hydrogen sulfate

C9H19NO4S — CID 19097098

IUPAC3-(cyclohexylamino)propyl hydrogen 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)
InChIKeyFFYHGGSTIUJJDR-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.12
Rot. Bonds6

About 3-(cyclohexylamino)propyl hydrogen sulfate

3-(cyclohexylamino)propyl hydrogen sulfate (PubChem CID 19097098) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(cyclohexylamino)propyl hydrogen sulfate.

Molecular Properties

Compound Name3-(cyclohexylamino)propyl hydrogen sulfate
PubChem CID19097098
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-(cyclohexylamino)propyl hydrogen 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)
InChIKeyFFYHGGSTIUJJDR-UHFFFAOYSA-N
XLogP1.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)propyl hydrogen sulfate?
The IUPAC name of 3-(cyclohexylamino)propyl hydrogen sulfate (CID 19097098) is 3-(cyclohexylamino)propyl hydrogen sulfate.
What is the SMILES notation for 3-(cyclohexylamino)propyl hydrogen sulfate?
The canonical SMILES for 3-(cyclohexylamino)propyl hydrogen sulfate is O=S(=O)(O)OCCCNC1CCCCC1.
What is the InChIKey of 3-(cyclohexylamino)propyl hydrogen 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-(cyclohexylamino)propyl hydrogen sulfate?
3-(cyclohexylamino)propyl hydrogen sulfate has a molecular weight of 237.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)propyl hydrogen sulfate is sourced from PubChem (CID 19097098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).