3-(hexylazaniumyl)propyl sulfate

C9H21NO4S — CID 135080357

IUPAC3-(hexylazaniumyl)propyl sulfate
SMILESCCCCCC[NH2+]CCCOS(=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)
InChIKeyKFECFEHIJKIGFX-UHFFFAOYSA-N
MW239.34 g/mol
LogP-0.00
Rot. Bonds10

About 3-(hexylazaniumyl)propyl sulfate

3-(hexylazaniumyl)propyl sulfate (PubChem CID 135080357) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(hexylazaniumyl)propyl sulfate.

Molecular Properties

Compound Name3-(hexylazaniumyl)propyl sulfate
PubChem CID135080357
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Name3-(hexylazaniumyl)propyl sulfate
SMILESCCCCCC[NH2+]CCCOS(=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)
InChIKeyKFECFEHIJKIGFX-UHFFFAOYSA-N
XLogP-0.00
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 5-0.00
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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Related Compounds

3-(Dodecylazaniumyl)propyl sulfate
CID 135065553
3-(Cyclohexylazaniumyl)propyl sulfate
CID 135080203
3-(Cyclopentylazaniumyl)propyl sulfate
CID 135080532
Trioctylammonium ethyl sulfate
CID 168720012
Ethyl(hexyl)azanium;methyl sulfate
CID 17915513
Dodecyl(diethyl)azanium;ethyl sulfate
CID 18691754
Diethyl(tetradecyl)azanium;ethyl sulfate
CID 22912591
Didodecyl(ethyl)azanium;ethyl sulfate
CID 22993109
Sodium 2-(dodecylamino)ethyl sulfate
CID 23721873
N-(3-Methoxypropyl)-1-hexanamine
CID 28309044
3-(Dodecylamino)propyl sulfite
CID 57289477
3-(Heptylamino)propyl hydrogen sulfite
CID 57882345

Frequently Asked Questions

What is the IUPAC name of 3-(hexylazaniumyl)propyl sulfate?
The IUPAC name of 3-(hexylazaniumyl)propyl sulfate (CID 135080357) is 3-(hexylazaniumyl)propyl sulfate.
What is the SMILES notation for 3-(hexylazaniumyl)propyl sulfate?
The canonical SMILES for 3-(hexylazaniumyl)propyl sulfate is CCCCCC[NH2+]CCCOS(=O)(=O)[O-].
What is the InChIKey of 3-(hexylazaniumyl)propyl sulfate?
The InChIKey is KFECFEHIJKIGFX-UHFFFAOYSA-N. 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).
What are the key properties of 3-(hexylazaniumyl)propyl sulfate?
3-(hexylazaniumyl)propyl sulfate has a molecular weight of 239.34 g/mol, XLogP of -0.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylazaniumyl)propyl sulfate is sourced from PubChem (CID 135080357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).