dodecyl(triethyl)azanium;sulfo sulfate

C18H41NO7S2 — CID 160799346

IUPACdodecyl(triethyl)azanium;sulfo sulfate
SMILESCCCCCCCCCCCC[N+](CC)(CC)CC.O=S(=O)([O-])OS(=O)(=O)O
InChIInChI=1S/C18H40N.H2O7S2/c1-5-9-10-11-12-13-14-15-16-17-18-19(6-2,7-3)8-4;1-8(2,3)7-9(4,5)6/h5-18H2,1-4H3;(H,1,2,3)(H,4,5,6)/q+1;/p-1
InChIKeySCWARHQILPKQBT-UHFFFAOYSA-M
MW447.66 g/mol
LogP4.05
Rot. Bonds16

About dodecyl(triethyl)azanium;sulfo sulfate

dodecyl(triethyl)azanium;sulfo sulfate (PubChem CID 160799346) has the molecular formula C18H41NO7S2 and a molecular weight of 447.66 g/mol. Its IUPAC name is dodecyl(triethyl)azanium;sulfo sulfate.

Molecular Properties

Compound Namedodecyl(triethyl)azanium;sulfo sulfate
PubChem CID160799346
Molecular FormulaC18H41NO7S2
Molecular Weight447.66 g/mol
Exact Mass447.23
IUPAC Namedodecyl(triethyl)azanium;sulfo sulfate
SMILESCCCCCCCCCCCC[N+](CC)(CC)CC.O=S(=O)([O-])OS(=O)(=O)O
InChIInChI=1S/C18H40N.H2O7S2/c1-5-9-10-11-12-13-14-15-16-17-18-19(6-2,7-3)8-4;1-8(2,3)7-9(4,5)6/h5-18H2,1-4H3;(H,1,2,3)(H,4,5,6)/q+1;/p-1
InChIKeySCWARHQILPKQBT-UHFFFAOYSA-M
XLogP4.05
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.66
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
ethyl sulfate;triethyl(octadecyl)azanium
CID 22993117
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
hydrogen sulfate;tetrabutylazanium
CID 520578
ethanesulfonic acid;tetrahexylazanium
CID 87092635
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
triethyl(tetradecyl)azanium
CID 28911
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263
hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate
CID 11115952
triethyl(octyl)azanium hydroxide
CID 23496315

Frequently Asked Questions

What is the IUPAC name of dodecyl(triethyl)azanium;sulfo sulfate?
The IUPAC name of dodecyl(triethyl)azanium;sulfo sulfate (CID 160799346) is dodecyl(triethyl)azanium;sulfo sulfate.
What is the SMILES notation for dodecyl(triethyl)azanium;sulfo sulfate?
The canonical SMILES for dodecyl(triethyl)azanium;sulfo sulfate is CCCCCCCCCCCC[N+](CC)(CC)CC.O=S(=O)([O-])OS(=O)(=O)O.
What is the InChIKey of dodecyl(triethyl)azanium;sulfo sulfate?
The InChIKey is SCWARHQILPKQBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H40N.H2O7S2/c1-5-9-10-11-12-13-14-15-16-17-18-19(6-2,7-3)8-4;1-8(2,3)7-9(4,5)6/h5-18H2,1-4H3;(H,1,2,3)(H,4,5,6)/q+1;/p-1.
What are the key properties of dodecyl(triethyl)azanium;sulfo sulfate?
dodecyl(triethyl)azanium;sulfo sulfate has a molecular weight of 447.66 g/mol, XLogP of 4.05, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(triethyl)azanium;sulfo sulfate is sourced from PubChem (CID 160799346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).