[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate

C18H37NO5P- — CID 46878582

IUPAC[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-]
InChIInChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1
InChIKeyDUYSYHSSBDVJSM-KRWOKUGFSA-M
MW378.47 g/mol
LogP2.06
Rot. Bonds17

About [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate

[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate (PubChem CID 46878582) has the molecular formula C18H37NO5P- and a molecular weight of 378.47 g/mol. Its IUPAC name is [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate
PubChem CID46878582
Molecular FormulaC18H37NO5P-
Molecular Weight378.47 g/mol
Exact Mass378.24
IUPAC Name[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-]
InChIInChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1
InChIKeyDUYSYHSSBDVJSM-KRWOKUGFSA-M
XLogP2.06
TPSA120.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate?
The IUPAC name of [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate (CID 46878582) is [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate.
What is the SMILES notation for [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate?
The canonical SMILES for [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-].
What is the InChIKey of [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate?
The InChIKey is DUYSYHSSBDVJSM-KRWOKUGFSA-M. The full InChI is InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1.
What are the key properties of [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate?
[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate has a molecular weight of 378.47 g/mol, XLogP of 2.06, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] phosphate is sourced from PubChem (CID 46878582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).