ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate

C26H55NO6S — CID 20837965

IUPACethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](CC)(CCO)CCO.CCOS(=O)(=O)[O-]
InChIInChI=1S/C24H50NO2.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(4-2,21-23-26)22-24-27;1-2-6-7(3,4)5/h11-12,26-27H,3-10,13-24H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1/b12-11-;
InChIKeyQROMHTHYZARCNY-AFEZEDKISA-M
MW509.79 g/mol
LogP5.33
Rot. Bonds23

About ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate

ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate (PubChem CID 20837965) has the molecular formula C26H55NO6S and a molecular weight of 509.79 g/mol. Its IUPAC name is ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate
PubChem CID20837965
Molecular FormulaC26H55NO6S
Molecular Weight509.79 g/mol
Exact Mass509.38
IUPAC Nameethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](CC)(CCO)CCO.CCOS(=O)(=O)[O-]
InChIInChI=1S/C24H50NO2.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(4-2,21-23-26)22-24-27;1-2-6-7(3,4)5/h11-12,26-27H,3-10,13-24H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1/b12-11-;
InChIKeyQROMHTHYZARCNY-AFEZEDKISA-M
XLogP5.33
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.79
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate?
The IUPAC name of ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate (CID 20837965) is ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate.
What is the SMILES notation for ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate?
The canonical SMILES for ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate is CCCCCCCC/C=C\CCCCCCCC[N+](CC)(CCO)CCO.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate?
The InChIKey is QROMHTHYZARCNY-AFEZEDKISA-M. The full InChI is InChI=1S/C24H50NO2.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(4-2,21-23-26)22-24-27;1-2-6-7(3,4)5/h11-12,26-27H,3-10,13-24H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1/b12-11-;.
What are the key properties of ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate?
ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate has a molecular weight of 509.79 g/mol, XLogP of 5.33, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium;ethyl sulfate is sourced from PubChem (CID 20837965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).