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

C25H52N2O6S — CID 56842391

IUPAC3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C24H48N2O2.CH4O4S/c1-5-6-7-14-18-23(27)19-15-12-10-8-9-11-13-16-20-24(28)25-21-17-22-26(2,3)4;1-5-6(2,3)4/h12,15,23,27H,5-11,13-14,16-22H2,1-4H3;1H3,(H,2,3,4)/b15-12-;/t23-;/m1./s1
InChIKeyOJOKXBOONCXWCY-XCECJLTFSA-N
MW508.77 g/mol
LogP4.30
Rot. Bonds20

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

3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate (PubChem CID 56842391) has the molecular formula C25H52N2O6S and a molecular weight of 508.77 g/mol. Its IUPAC name is 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate.

Molecular Properties

Compound Name3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate
PubChem CID56842391
Molecular FormulaC25H52N2O6S
Molecular Weight508.77 g/mol
Exact Mass508.35
IUPAC Name3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C24H48N2O2.CH4O4S/c1-5-6-7-14-18-23(27)19-15-12-10-8-9-11-13-16-20-24(28)25-21-17-22-26(2,3)4;1-5-6(2,3)4/h12,15,23,27H,5-11,13-14,16-22H2,1-4H3;1H3,(H,2,3,4)/b15-12-;/t23-;/m1./s1
InChIKeyOJOKXBOONCXWCY-XCECJLTFSA-N
XLogP4.30
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.77
LogP ≤ 54.30
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 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate?
The IUPAC name of 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate (CID 56842391) is 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate.
What is the SMILES notation for 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate?
The canonical SMILES for 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate?
The InChIKey is OJOKXBOONCXWCY-XCECJLTFSA-N. The full InChI is InChI=1S/C24H48N2O2.CH4O4S/c1-5-6-7-14-18-23(27)19-15-12-10-8-9-11-13-16-20-24(28)25-21-17-22-26(2,3)4;1-5-6(2,3)4/h12,15,23,27H,5-11,13-14,16-22H2,1-4H3;1H3,(H,2,3,4)/b15-12-;/t23-;/m1./s1.
What are the key properties of 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate?
3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate has a molecular weight of 508.77 g/mol, XLogP of 4.30, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium;methyl sulfate is sourced from PubChem (CID 56842391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).