ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate

C27H56N2O6S — CID 71587423

IUPACethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C25H50N2O2.C2H6O4S/c1-5-7-8-15-19-24(28)20-16-13-11-9-10-12-14-17-21-25(29)26-22-18-23-27(3,4)6-2;1-2-6-7(3,4)5/h13,16,24,28H,5-12,14-15,17-23H2,1-4H3;2H2,1H3,(H,3,4,5)/b16-13-;/t24-;/m1./s1
InChIKeyVDNMPXDJBJILBP-UNUNFZTGSA-N
MW536.82 g/mol
LogP5.08
Rot. Bonds22

About ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate

ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate (PubChem CID 71587423) has the molecular formula C27H56N2O6S and a molecular weight of 536.82 g/mol. Its IUPAC name is ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate
PubChem CID71587423
Molecular FormulaC27H56N2O6S
Molecular Weight536.82 g/mol
Exact Mass536.39
IUPAC Nameethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C25H50N2O2.C2H6O4S/c1-5-7-8-15-19-24(28)20-16-13-11-9-10-12-14-17-21-25(29)26-22-18-23-27(3,4)6-2;1-2-6-7(3,4)5/h13,16,24,28H,5-12,14-15,17-23H2,1-4H3;2H2,1H3,(H,3,4,5)/b16-13-;/t24-;/m1./s1
InChIKeyVDNMPXDJBJILBP-UNUNFZTGSA-N
XLogP5.08
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.82
LogP ≤ 55.08
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'}

Analyze ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate?
The IUPAC name of ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate (CID 71587423) is ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate.
What is the SMILES notation for ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate?
The canonical SMILES for ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate?
The InChIKey is VDNMPXDJBJILBP-UNUNFZTGSA-N. The full InChI is InChI=1S/C25H50N2O2.C2H6O4S/c1-5-7-8-15-19-24(28)20-16-13-11-9-10-12-14-17-21-25(29)26-22-18-23-27(3,4)6-2;1-2-6-7(3,4)5/h13,16,24,28H,5-12,14-15,17-23H2,1-4H3;2H2,1H3,(H,3,4,5)/b16-13-;/t24-;/m1./s1.
What are the key properties of ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate?
ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate has a molecular weight of 536.82 g/mol, XLogP of 5.08, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium;ethyl sulfate is sourced from PubChem (CID 71587423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).