(Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate

C21H42NO2P — CID 175029891

IUPAC(Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate
SMILESCCCCCC/C=C\CCCCCCC/C([O-])=P/OCC[N+](C)(C)C
InChIInChI=1S/C21H42NO2P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)25-24-20-19-22(2,3)4/h10-11H,5-9,12-20H2,1-4H3/b11-10-
InChIKeyGYRBOUISQJJYDY-KHPPLWFESA-N
MW371.55 g/mol
LogP5.32
Rot. Bonds17

About (Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate

(Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate (PubChem CID 175029891) has the molecular formula C21H42NO2P and a molecular weight of 371.55 g/mol. Its IUPAC name is (Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate.

Molecular Properties

Compound Name(Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate
PubChem CID175029891
Molecular FormulaC21H42NO2P
Molecular Weight371.55 g/mol
Exact Mass371.30
IUPAC Name(Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate
SMILESCCCCCC/C=C\CCCCCCC/C([O-])=P/OCC[N+](C)(C)C
InChIInChI=1S/C21H42NO2P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)25-24-20-19-22(2,3)4/h10-11H,5-9,12-20H2,1-4H3/b11-10-
InChIKeyGYRBOUISQJJYDY-KHPPLWFESA-N
XLogP5.32
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate
CID 173057459
1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate
CID 87377612
(Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate
CID 87269904
trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
CID 58233659
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
trimethyl-[(E)-octadec-9-enyl]azanium hydroxide
CID 87880829
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate
CID 118385659
octadec-9-enyl-[2-(trimethylazaniumyl)ethoxy]phosphanide
CID 173439294
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate?
The IUPAC name of (Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate (CID 175029891) is (Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate.
What is the SMILES notation for (Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate?
The canonical SMILES for (Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate is CCCCCC/C=C\CCCCCCC/C([O-])=P/OCC[N+](C)(C)C.
What is the InChIKey of (Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate?
The InChIKey is GYRBOUISQJJYDY-KHPPLWFESA-N. The full InChI is InChI=1S/C21H42NO2P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)25-24-20-19-22(2,3)4/h10-11H,5-9,12-20H2,1-4H3/b11-10-.
What are the key properties of (Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate?
(Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate has a molecular weight of 371.55 g/mol, XLogP of 5.32, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate is sourced from PubChem (CID 175029891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).