3-(dodecylamino)propyl hydrogen sulfate

C15H33NO4S — CID 102483457

IUPAC3-(dodecylamino)propyl hydrogen sulfate
SMILESCCCCCCCCCCCCNCCCOS(=O)(=O)O
InChIInChI=1S/C15H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-20-21(17,18)19/h16H,2-15H2,1H3,(H,17,18,19)
InChIKeyHZXPVWXLIHLXFE-UHFFFAOYSA-N
MW323.50 g/mol
LogP3.71
Rot. Bonds16

About 3-(dodecylamino)propyl hydrogen sulfate

3-(dodecylamino)propyl hydrogen sulfate (PubChem CID 102483457) has the molecular formula C15H33NO4S and a molecular weight of 323.50 g/mol. Its IUPAC name is 3-(dodecylamino)propyl hydrogen sulfate.

Molecular Properties

Compound Name3-(dodecylamino)propyl hydrogen sulfate
PubChem CID102483457
Molecular FormulaC15H33NO4S
Molecular Weight323.50 g/mol
Exact Mass323.21
IUPAC Name3-(dodecylamino)propyl hydrogen sulfate
SMILESCCCCCCCCCCCCNCCCOS(=O)(=O)O
InChIInChI=1S/C15H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-20-21(17,18)19/h16H,2-15H2,1H3,(H,17,18,19)
InChIKeyHZXPVWXLIHLXFE-UHFFFAOYSA-N
XLogP3.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 53.71
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-(dodecylamino)propyl hydrogen sulfate?
The IUPAC name of 3-(dodecylamino)propyl hydrogen sulfate (CID 102483457) is 3-(dodecylamino)propyl hydrogen sulfate.
What is the SMILES notation for 3-(dodecylamino)propyl hydrogen sulfate?
The canonical SMILES for 3-(dodecylamino)propyl hydrogen sulfate is CCCCCCCCCCCCNCCCOS(=O)(=O)O.
What is the InChIKey of 3-(dodecylamino)propyl hydrogen sulfate?
The InChIKey is HZXPVWXLIHLXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-20-21(17,18)19/h16H,2-15H2,1H3,(H,17,18,19).
What are the key properties of 3-(dodecylamino)propyl hydrogen sulfate?
3-(dodecylamino)propyl hydrogen sulfate has a molecular weight of 323.50 g/mol, XLogP of 3.71, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecylamino)propyl hydrogen sulfate is sourced from PubChem (CID 102483457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).