2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate

C25H48N2O4 — CID 76969851

IUPAC2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C25H48N2O4/c1-4-5-6-13-17-23(28)18-14-11-9-7-8-10-12-15-19-24(29)26-20-16-21-27(2,3)22-25(30)31/h11,14,23,28H,4-10,12-13,15-22H2,1-3H3,(H-,26,29,30,31)/b14-11-/t23-/m1/s1
InChIKeyZMXWTYDZWPGTOM-LKAWRWRFSA-N
MW440.67 g/mol
LogP3.33
Rot. Bonds21

About 2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate

2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate (PubChem CID 76969851) has the molecular formula C25H48N2O4 and a molecular weight of 440.67 g/mol. Its IUPAC name is 2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate
PubChem CID76969851
Molecular FormulaC25H48N2O4
Molecular Weight440.67 g/mol
Exact Mass440.36
IUPAC Name2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C25H48N2O4/c1-4-5-6-13-17-23(28)18-14-11-9-7-8-10-12-15-19-24(29)26-20-16-21-27(2,3)22-25(30)31/h11,14,23,28H,4-10,12-13,15-22H2,1-3H3,(H-,26,29,30,31)/b14-11-/t23-/m1/s1
InChIKeyZMXWTYDZWPGTOM-LKAWRWRFSA-N
XLogP3.33
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 53.33
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate (CID 76969851) is 2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate?
The InChIKey is ZMXWTYDZWPGTOM-LKAWRWRFSA-N. The full InChI is InChI=1S/C25H48N2O4/c1-4-5-6-13-17-23(28)18-14-11-9-7-8-10-12-15-19-24(29)26-20-16-21-27(2,3)22-25(30)31/h11,14,23,28H,4-10,12-13,15-22H2,1-3H3,(H-,26,29,30,31)/b14-11-/t23-/m1/s1.
What are the key properties of 2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate?
2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate has a molecular weight of 440.67 g/mol, XLogP of 3.33, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 76969851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).