ethyl-methyl-propyl-undecylazanium;ethyl sulfate

C19H43NO4S — CID 158020209

IUPACethyl-methyl-propyl-undecylazanium;ethyl sulfate
SMILESCCCCCCCCCCC[N+](C)(CC)CCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C17H38N.C2H6O4S/c1-5-8-9-10-11-12-13-14-15-17-18(4,7-3)16-6-2;1-2-6-7(3,4)5/h5-17H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyFFYVIKJOLBSBKN-UHFFFAOYSA-M
MW381.62 g/mol
LogP4.88
Rot. Bonds15

About ethyl-methyl-propyl-undecylazanium;ethyl sulfate

ethyl-methyl-propyl-undecylazanium;ethyl sulfate (PubChem CID 158020209) has the molecular formula C19H43NO4S and a molecular weight of 381.62 g/mol. Its IUPAC name is ethyl-methyl-propyl-undecylazanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-methyl-propyl-undecylazanium;ethyl sulfate
PubChem CID158020209
Molecular FormulaC19H43NO4S
Molecular Weight381.62 g/mol
Exact Mass381.29
IUPAC Nameethyl-methyl-propyl-undecylazanium;ethyl sulfate
SMILESCCCCCCCCCCC[N+](C)(CC)CCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C17H38N.C2H6O4S/c1-5-8-9-10-11-12-13-14-15-17-18(4,7-3)16-6-2;1-2-6-7(3,4)5/h5-17H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyFFYVIKJOLBSBKN-UHFFFAOYSA-M
XLogP4.88
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.62
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl sulfate;triethyl(octadecyl)azanium
CID 22993117
ethyl sulfate;triethyl(methyl)azanium
CID 118676380
ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate
CID 89422341
dibutyl-ethyl-methylazanium;ethyl-hexyl-methyl-propylazanium
CID 87517181
bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
CID 174657208
ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate
CID 139595653
ethyl-methyl-di(undecyl)azanium
CID 156729684
ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium
CID 15871992
tris(ethyl-hexyl-methyl-pentylazanium);phosphate
CID 175528872
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948
decyl(trimethyl)azanium;dodecyl sulfate
CID 87665882

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-propyl-undecylazanium;ethyl sulfate?
The IUPAC name of ethyl-methyl-propyl-undecylazanium;ethyl sulfate (CID 158020209) is ethyl-methyl-propyl-undecylazanium;ethyl sulfate.
What is the SMILES notation for ethyl-methyl-propyl-undecylazanium;ethyl sulfate?
The canonical SMILES for ethyl-methyl-propyl-undecylazanium;ethyl sulfate is CCCCCCCCCCC[N+](C)(CC)CCC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-methyl-propyl-undecylazanium;ethyl sulfate?
The InChIKey is FFYVIKJOLBSBKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H38N.C2H6O4S/c1-5-8-9-10-11-12-13-14-15-17-18(4,7-3)16-6-2;1-2-6-7(3,4)5/h5-17H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethyl-methyl-propyl-undecylazanium;ethyl sulfate?
ethyl-methyl-propyl-undecylazanium;ethyl sulfate has a molecular weight of 381.62 g/mol, XLogP of 4.88, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-propyl-undecylazanium;ethyl sulfate is sourced from PubChem (CID 158020209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).