dodecyl(diethyl)azanium;ethyl sulfate

C18H41NO4S — CID 18691754

IUPACdodecyl(diethyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCC[NH+](CC)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.C2H6O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17(5-2)6-3;1-2-6-7(3,4)5/h4-16H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyNQPNAWYKGFVCJC-UHFFFAOYSA-N
MW367.60 g/mol
LogP3.32
Rot. Bonds15

About dodecyl(diethyl)azanium;ethyl sulfate

dodecyl(diethyl)azanium;ethyl sulfate (PubChem CID 18691754) has the molecular formula C18H41NO4S and a molecular weight of 367.60 g/mol. Its IUPAC name is dodecyl(diethyl)azanium;ethyl sulfate.

Molecular Properties

Compound Namedodecyl(diethyl)azanium;ethyl sulfate
PubChem CID18691754
Molecular FormulaC18H41NO4S
Molecular Weight367.60 g/mol
Exact Mass367.28
IUPAC Namedodecyl(diethyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCC[NH+](CC)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.C2H6O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17(5-2)6-3;1-2-6-7(3,4)5/h4-16H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyNQPNAWYKGFVCJC-UHFFFAOYSA-N
XLogP3.32
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 53.32
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

CID 68650
CID 68650
CID 62470
CID 62470
CID 39511
CID 39511
CID 17800940
CID 17800940
CID 71586800
CID 71586800
CID 66963
CID 66963
CID 82596
CID 82596
CID 105854
CID 105854
CID 106121
CID 106121
CID 87386005
CID 87386005
CID 88638753
CID 88638753
CID 129853027
CID 129853027

Frequently Asked Questions

What is the IUPAC name of dodecyl(diethyl)azanium;ethyl sulfate?
The IUPAC name of dodecyl(diethyl)azanium;ethyl sulfate (CID 18691754) is dodecyl(diethyl)azanium;ethyl sulfate.
What is the SMILES notation for dodecyl(diethyl)azanium;ethyl sulfate?
The canonical SMILES for dodecyl(diethyl)azanium;ethyl sulfate is CCCCCCCCCCCC[NH+](CC)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of dodecyl(diethyl)azanium;ethyl sulfate?
The InChIKey is NQPNAWYKGFVCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C2H6O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17(5-2)6-3;1-2-6-7(3,4)5/h4-16H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of dodecyl(diethyl)azanium;ethyl sulfate?
dodecyl(diethyl)azanium;ethyl sulfate has a molecular weight of 367.60 g/mol, XLogP of 3.32, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(diethyl)azanium;ethyl sulfate is sourced from PubChem (CID 18691754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).