(Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate

C35H68NO3P — CID 89397368

IUPAC(Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate
SMILESCCCCCCCC/C=C\CCCCCCC/C([O-])=P/C(C(O)C(=O)CCCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C35H68NO3P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-33(38)40-35(36(3,4)5)34(39)32(37)30-28-26-24-22-15-13-11-9-7-2/h18-19,34-35,39H,6-17,20-31H2,1-5H3/b19-18-
InChIKeyOTJUWMPRTFSGFM-HNENSFHCSA-N
MW581.91 g/mol
LogP9.34
Rot. Bonds29

About (Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate

(Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate (PubChem CID 89397368) has the molecular formula C35H68NO3P and a molecular weight of 581.91 g/mol. Its IUPAC name is (Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate.

Molecular Properties

Compound Name(Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate
PubChem CID89397368
Molecular FormulaC35H68NO3P
Molecular Weight581.91 g/mol
Exact Mass581.49
IUPAC Name(Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate
SMILESCCCCCCCC/C=C\CCCCCCC/C([O-])=P/C(C(O)C(=O)CCCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C35H68NO3P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-33(38)40-35(36(3,4)5)34(39)32(37)30-28-26-24-22-15-13-11-9-7-2/h18-19,34-35,39H,6-17,20-31H2,1-5H3/b19-18-
InChIKeyOTJUWMPRTFSGFM-HNENSFHCSA-N
XLogP9.34
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.91
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate
CID 87269904
19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
CID 173372072
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
zinc;chloroform;bis((Z)-octadec-9-enoate)
CID 174862063
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
lithium (Z)-octadec-9-enoate
CID 23673654
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris(octadec-9-enoate);thulium(3+)
CID 173065522
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate?
The IUPAC name of (Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate (CID 89397368) is (Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate.
What is the SMILES notation for (Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate?
The canonical SMILES for (Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate is CCCCCCCC/C=C\CCCCCCC/C([O-])=P/C(C(O)C(=O)CCCCCCCCCCC)[N+](C)(C)C.
What is the InChIKey of (Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate?
The InChIKey is OTJUWMPRTFSGFM-HNENSFHCSA-N. The full InChI is InChI=1S/C35H68NO3P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-33(38)40-35(36(3,4)5)34(39)32(37)30-28-26-24-22-15-13-11-9-7-2/h18-19,34-35,39H,6-17,20-31H2,1-5H3/b19-18-.
What are the key properties of (Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate?
(Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate has a molecular weight of 581.91 g/mol, XLogP of 9.34, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate is sourced from PubChem (CID 89397368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).