ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate

C47H93N3O6S — CID 139595653

IUPACethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(CC)CCCNC(=O)CCCCCCC/C=C\CCCCCCCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C45H87N3O2.C2H6O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44(49)46-40-36-42-48(4,7-3)43-37-41-47-45(50)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-2-6-7(3,4)5/h20-23H,5-19,24-43H2,1-4H3,(H-,46,47,49,50);2H2,1H3,(H,3,4,5)/b22-20-,23-21-;
InChIKeyJVGDJSIDYJEIRF-LQDDAWAPSA-N
MW828.34 g/mol
LogP12.02
Rot. Bonds41

About ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate

ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate (PubChem CID 139595653) has the molecular formula C47H93N3O6S and a molecular weight of 828.34 g/mol. Its IUPAC name is ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate
PubChem CID139595653
Molecular FormulaC47H93N3O6S
Molecular Weight828.34 g/mol
Exact Mass827.68
IUPAC Nameethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(CC)CCCNC(=O)CCCCCCC/C=C\CCCCCCCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C45H87N3O2.C2H6O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44(49)46-40-36-42-48(4,7-3)43-37-41-47-45(50)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-2-6-7(3,4)5/h20-23H,5-19,24-43H2,1-4H3,(H-,46,47,49,50);2H2,1H3,(H,3,4,5)/b22-20-,23-21-;
InChIKeyJVGDJSIDYJEIRF-LQDDAWAPSA-N
XLogP12.02
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.34
LogP ≤ 512.02
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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Related Compounds

3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate
CID 175020927
ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate
CID 175037916
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
ethyl-methyl-propyl-undecylazanium;ethyl sulfate
CID 158020209
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate?
The IUPAC name of ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate (CID 139595653) is ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate.
What is the SMILES notation for ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate?
The canonical SMILES for ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(CC)CCCNC(=O)CCCCCCC/C=C\CCCCCCCC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate?
The InChIKey is JVGDJSIDYJEIRF-LQDDAWAPSA-N. The full InChI is InChI=1S/C45H87N3O2.C2H6O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44(49)46-40-36-42-48(4,7-3)43-37-41-47-45(50)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-2-6-7(3,4)5/h20-23H,5-19,24-43H2,1-4H3,(H-,46,47,49,50);2H2,1H3,(H,3,4,5)/b22-20-,23-21-;.
What are the key properties of ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate?
ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate has a molecular weight of 828.34 g/mol, XLogP of 12.02, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate is sourced from PubChem (CID 139595653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).