dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate

C22H47NO4S — CID 141332064

IUPACdimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[NH+](C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C20H41N.C2H6O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-6-7(3,4)5/h11-12H,4-10,13-20H2,1-3H3;2H2,1H3,(H,3,4,5)/b12-11-;
InChIKeyTXAKMQLKHUATNL-AFEZEDKISA-N
MW421.69 g/mol
LogP4.65
Rot. Bonds18

About dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate

dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate (PubChem CID 141332064) has the molecular formula C22H47NO4S and a molecular weight of 421.69 g/mol. Its IUPAC name is dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate.

Molecular Properties

Compound Namedimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate
PubChem CID141332064
Molecular FormulaC22H47NO4S
Molecular Weight421.69 g/mol
Exact Mass421.32
IUPAC Namedimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[NH+](C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C20H41N.C2H6O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-6-7(3,4)5/h11-12H,4-10,13-20H2,1-3H3;2H2,1H3,(H,3,4,5)/b12-11-;
InChIKeyTXAKMQLKHUATNL-AFEZEDKISA-N
XLogP4.65
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.69
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl(dimethyl)azanium;tridecyl sulfate
CID 18691737
sodium [(Z)-dec-3-enyl] sulfate
CID 102352098
bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide
CID 171482762
dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride
CID 159449901
azanium [(Z)-2-oxononadec-10-enyl] sulfate
CID 141405740
sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459
calcium bis([(E)-tetradec-1-enyl] sulfate)
CID 101286792
calcium bis([(E)-heptadec-1-enyl] sulfate)
CID 101286801
sodium [(E)-octadec-1-enyl] sulfate
CID 23682132
(Z)-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine oxide
CID 139805928
ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate
CID 139595653
3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate
CID 175020927

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate?
The IUPAC name of dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate (CID 141332064) is dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate.
What is the SMILES notation for dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate?
The canonical SMILES for dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate is CCCCCCCC/C=C\CCCCCCCC[NH+](C)C.CCOS(=O)(=O)[O-].
What is the InChIKey of dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate?
The InChIKey is TXAKMQLKHUATNL-AFEZEDKISA-N. The full InChI is InChI=1S/C20H41N.C2H6O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-6-7(3,4)5/h11-12H,4-10,13-20H2,1-3H3;2H2,1H3,(H,3,4,5)/b12-11-;.
What are the key properties of dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate?
dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate has a molecular weight of 421.69 g/mol, XLogP of 4.65, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate is sourced from PubChem (CID 141332064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).