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

C24H51NO4S — CID 20841584

IUPACethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate
SMILESCCCCCCCC/C=C/CCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C22H46N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;1-2-6-7(3,4)5/h13-14H,5-12,15-22H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1/b14-13+;
InChIKeyAKXLMNZSBMMTNL-IERUDJENSA-M
MW449.74 g/mol
LogP6.60
Rot. Bonds19

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

ethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate (PubChem CID 20841584) has the molecular formula C24H51NO4S and a molecular weight of 449.74 g/mol. Its IUPAC name is ethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate
PubChem CID20841584
Molecular FormulaC24H51NO4S
Molecular Weight449.74 g/mol
Exact Mass449.35
IUPAC Nameethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate
SMILESCCCCCCCC/C=C/CCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C22H46N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;1-2-6-7(3,4)5/h13-14H,5-12,15-22H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1/b14-13+;
InChIKeyAKXLMNZSBMMTNL-IERUDJENSA-M
XLogP6.60
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.74
LogP ≤ 56.60
H-Bond Donors ≤ 50
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': '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-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate?
The IUPAC name of ethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate (CID 20841584) is ethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate.
What is the SMILES notation for ethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate?
The canonical SMILES for ethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate is CCCCCCCC/C=C/CCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate?
The InChIKey is AKXLMNZSBMMTNL-IERUDJENSA-M. The full InChI is InChI=1S/C22H46N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;1-2-6-7(3,4)5/h13-14H,5-12,15-22H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1/b14-13+;.
What are the key properties of ethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate?
ethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate has a molecular weight of 449.74 g/mol, XLogP of 6.60, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[(E)-octadec-9-enyl]azanium;ethyl sulfate is sourced from PubChem (CID 20841584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).