19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate

C37H72NO3P — CID 173057459

IUPAC19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate
SMILESCCCCCCCCCCCCCC(=O)CCCCCCCCC=CCCCCCCC/C([O-])=P/OCC[N+](C)(C)C
InChIInChI=1S/C37H72NO3P/c1-5-6-7-8-9-10-16-19-22-25-28-31-36(39)32-29-26-23-20-17-14-12-11-13-15-18-21-24-27-30-33-37(40)42-41-35-34-38(2,3)4/h11,13H,5-10,12,14-35H2,1-4H3
InChIKeyVMIACTNQFVZIJU-UHFFFAOYSA-N
MW609.96 g/mol
LogP10.74
Rot. Bonds33

About 19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate

19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate (PubChem CID 173057459) has the molecular formula C37H72NO3P and a molecular weight of 609.96 g/mol. Its IUPAC name is 19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate.

Molecular Properties

Compound Name19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate
PubChem CID173057459
Molecular FormulaC37H72NO3P
Molecular Weight609.96 g/mol
Exact Mass609.52
IUPAC Name19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate
SMILESCCCCCCCCCCCCCC(=O)CCCCCCCCC=CCCCCCCC/C([O-])=P/OCC[N+](C)(C)C
InChIInChI=1S/C37H72NO3P/c1-5-6-7-8-9-10-16-19-22-25-28-31-36(39)32-29-26-23-20-17-14-12-11-13-15-18-21-24-27-30-33-37(40)42-41-35-34-38(2,3)4/h11,13H,5-10,12,14-35H2,1-4H3
InChIKeyVMIACTNQFVZIJU-UHFFFAOYSA-N
XLogP10.74
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.96
LogP ≤ 510.74
H-Bond Donors ≤ 50
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'}

Analyze 19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate
CID 175029891
1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate
CID 87377612
(E)-triacont-15-ene-8,23-dione
CID 11849500
trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
CID 58233659
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate
CID 118385659
(Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate
CID 87269904
[[(Z)-docos-13-enoyl]amino]-dimethyl-propylazanium acetate
CID 87930887
2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride
CID 141408823

Frequently Asked Questions

What is the IUPAC name of 19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate?
The IUPAC name of 19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate (CID 173057459) is 19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate.
What is the SMILES notation for 19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate?
The canonical SMILES for 19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate is CCCCCCCCCCCCCC(=O)CCCCCCCCC=CCCCCCCC/C([O-])=P/OCC[N+](C)(C)C.
What is the InChIKey of 19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate?
The InChIKey is VMIACTNQFVZIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72NO3P/c1-5-6-7-8-9-10-16-19-22-25-28-31-36(39)32-29-26-23-20-17-14-12-11-13-15-18-21-24-27-30-33-37(40)42-41-35-34-38(2,3)4/h11,13H,5-10,12,14-35H2,1-4H3.
What are the key properties of 19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate?
19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate has a molecular weight of 609.96 g/mol, XLogP of 10.74, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate is sourced from PubChem (CID 173057459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).