butyl sulfate;hexadecylazanium

C20H45NO4S — CID 18691767

IUPACbutyl sulfate;hexadecylazanium
SMILESCCCCCCCCCCCCCCCC[NH3+].CCCCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.C4H10O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-8-9(5,6)7/h2-17H2,1H3;2-4H2,1H3,(H,5,6,7)
InChIKeyKIWUAVQQPSAYCH-UHFFFAOYSA-N
MW395.65 g/mol
LogP4.97
Rot. Bonds18

About butyl sulfate;hexadecylazanium

butyl sulfate;hexadecylazanium (PubChem CID 18691767) has the molecular formula C20H45NO4S and a molecular weight of 395.65 g/mol. Its IUPAC name is butyl sulfate;hexadecylazanium.

Molecular Properties

Compound Namebutyl sulfate;hexadecylazanium
PubChem CID18691767
Molecular FormulaC20H45NO4S
Molecular Weight395.65 g/mol
Exact Mass395.31
IUPAC Namebutyl sulfate;hexadecylazanium
SMILESCCCCCCCCCCCCCCCC[NH3+].CCCCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.C4H10O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-8-9(5,6)7/h2-17H2,1H3;2-4H2,1H3,(H,5,6,7)
InChIKeyKIWUAVQQPSAYCH-UHFFFAOYSA-N
XLogP4.97
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.65
LogP ≤ 54.97
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

Dodecylammonium sulfate
CID 87112272
Pentadecylammonium methyl sulfate
CID 18691705
Octylammonium sulfate
CID 87714647
Dodecyl ammonium decyl sulfate
CID 129674283
Dodecylammonium dodecyl sulfate
CID 129703371
Octadecylammonium-chlorid n-octadecylsulfat
CID 129655944
n-Heptylammonium dodecylsulphate
CID 129713357
Tetradecylammonium dodecylsulfat
CID 129719293
Decylammonium sulfate
CID 172052576
Decyl sulfate;hexadecylazanium
CID 18691706
Hexylazanium;octadecyl sulfate
CID 18691711
Butyl sulfate;dibutyl(dodecyl)azanium
CID 18691712

Frequently Asked Questions

What is the IUPAC name of butyl sulfate;hexadecylazanium?
The IUPAC name of butyl sulfate;hexadecylazanium (CID 18691767) is butyl sulfate;hexadecylazanium.
What is the SMILES notation for butyl sulfate;hexadecylazanium?
The canonical SMILES for butyl sulfate;hexadecylazanium is CCCCCCCCCCCCCCCC[NH3+].CCCCOS(=O)(=O)[O-].
What is the InChIKey of butyl sulfate;hexadecylazanium?
The InChIKey is KIWUAVQQPSAYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C4H10O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-8-9(5,6)7/h2-17H2,1H3;2-4H2,1H3,(H,5,6,7).
What are the key properties of butyl sulfate;hexadecylazanium?
butyl sulfate;hexadecylazanium has a molecular weight of 395.65 g/mol, XLogP of 4.97, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl sulfate;hexadecylazanium is sourced from PubChem (CID 18691767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).