butyl sulfate;tetradecylazanium

C18H41NO4S — CID 18691770

IUPACbutyl sulfate;tetradecylazanium
SMILESCCCCCCCCCCCCCC[NH3+].CCCCOS(=O)(=O)[O-]
InChIInChI=1S/C14H31N.C4H10O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-3-4-8-9(5,6)7/h2-15H2,1H3;2-4H2,1H3,(H,5,6,7)
InChIKeyBNKPNXJTWDSJOV-UHFFFAOYSA-N
MW367.60 g/mol
LogP4.19
Rot. Bonds16

About butyl sulfate;tetradecylazanium

butyl sulfate;tetradecylazanium (PubChem CID 18691770) has the molecular formula C18H41NO4S and a molecular weight of 367.60 g/mol. Its IUPAC name is butyl sulfate;tetradecylazanium.

Molecular Properties

Compound Namebutyl sulfate;tetradecylazanium
PubChem CID18691770
Molecular FormulaC18H41NO4S
Molecular Weight367.60 g/mol
Exact Mass367.28
IUPAC Namebutyl sulfate;tetradecylazanium
SMILESCCCCCCCCCCCCCC[NH3+].CCCCOS(=O)(=O)[O-]
InChIInChI=1S/C14H31N.C4H10O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-3-4-8-9(5,6)7/h2-15H2,1H3;2-4H2,1H3,(H,5,6,7)
InChIKeyBNKPNXJTWDSJOV-UHFFFAOYSA-N
XLogP4.19
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 54.19
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;tetradecylazanium?
The IUPAC name of butyl sulfate;tetradecylazanium (CID 18691770) is butyl sulfate;tetradecylazanium.
What is the SMILES notation for butyl sulfate;tetradecylazanium?
The canonical SMILES for butyl sulfate;tetradecylazanium is CCCCCCCCCCCCCC[NH3+].CCCCOS(=O)(=O)[O-].
What is the InChIKey of butyl sulfate;tetradecylazanium?
The InChIKey is BNKPNXJTWDSJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.C4H10O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-3-4-8-9(5,6)7/h2-15H2,1H3;2-4H2,1H3,(H,5,6,7).
What are the key properties of butyl sulfate;tetradecylazanium?
butyl sulfate;tetradecylazanium has a molecular weight of 367.60 g/mol, XLogP of 4.19, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl sulfate;tetradecylazanium is sourced from PubChem (CID 18691770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).