3-(hexylamino)propyl sulfate

C9H20NO4S- — CID 102483454

IUPAC3-(hexylamino)propyl sulfate
SMILESCCCCCCNCCCOS(=O)(=O)[O-]
InChIInChI=1S/C9H21NO4S/c1-2-3-4-5-7-10-8-6-9-14-15(11,12)13/h10H,2-9H2,1H3,(H,11,12,13)/p-1
InChIKeyKFECFEHIJKIGFX-UHFFFAOYSA-M
MW238.33 g/mol
LogP1.02
Rot. Bonds10

About 3-(hexylamino)propyl sulfate

3-(hexylamino)propyl sulfate (PubChem CID 102483454) has the molecular formula C9H20NO4S- and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(hexylamino)propyl sulfate.

Molecular Properties

Compound Name3-(hexylamino)propyl sulfate
PubChem CID102483454
Molecular FormulaC9H20NO4S-
Molecular Weight238.33 g/mol
Exact Mass238.11
IUPAC Name3-(hexylamino)propyl sulfate
SMILESCCCCCCNCCCOS(=O)(=O)[O-]
InChIInChI=1S/C9H21NO4S/c1-2-3-4-5-7-10-8-6-9-14-15(11,12)13/h10H,2-9H2,1H3,(H,11,12,13)/p-1
InChIKeyKFECFEHIJKIGFX-UHFFFAOYSA-M
XLogP1.02
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.02
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-(hexylamino)propyl sulfate?
The IUPAC name of 3-(hexylamino)propyl sulfate (CID 102483454) is 3-(hexylamino)propyl sulfate.
What is the SMILES notation for 3-(hexylamino)propyl sulfate?
The canonical SMILES for 3-(hexylamino)propyl sulfate is CCCCCCNCCCOS(=O)(=O)[O-].
What is the InChIKey of 3-(hexylamino)propyl sulfate?
The InChIKey is KFECFEHIJKIGFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO4S/c1-2-3-4-5-7-10-8-6-9-14-15(11,12)13/h10H,2-9H2,1H3,(H,11,12,13)/p-1.
What are the key properties of 3-(hexylamino)propyl sulfate?
3-(hexylamino)propyl sulfate has a molecular weight of 238.33 g/mol, XLogP of 1.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylamino)propyl sulfate is sourced from PubChem (CID 102483454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).