(Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate

C23H46NO2P — CID 87269904

IUPAC(Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate
SMILESCCCCCCCC/C=C\CCCCCCC/C([O-])=P/C(O)C[N+](C)(C)C
InChIInChI=1S/C23H46NO2P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)27-23(26)21-24(2,3)4/h12-13,23,26H,5-11,14-21H2,1-4H3/b13-12-
InChIKeyYUHGBCXHTGUUIW-SEYXRHQNSA-N
MW399.60 g/mol
LogP5.48
Rot. Bonds18

About (Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate

(Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate (PubChem CID 87269904) has the molecular formula C23H46NO2P and a molecular weight of 399.60 g/mol. Its IUPAC name is (Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate.

Molecular Properties

Compound Name(Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate
PubChem CID87269904
Molecular FormulaC23H46NO2P
Molecular Weight399.60 g/mol
Exact Mass399.33
IUPAC Name(Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate
SMILESCCCCCCCC/C=C\CCCCCCC/C([O-])=P/C(O)C[N+](C)(C)C
InChIInChI=1S/C23H46NO2P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)27-23(26)21-24(2,3)4/h12-13,23,26H,5-11,14-21H2,1-4H3/b13-12-
InChIKeyYUHGBCXHTGUUIW-SEYXRHQNSA-N
XLogP5.48
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
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

(Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate
CID 89397368
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
(Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate
CID 175029891
3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 51000598
3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962554
3-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464545
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate?
The IUPAC name of (Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate (CID 87269904) is (Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate.
What is the SMILES notation for (Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate?
The canonical SMILES for (Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate is CCCCCCCC/C=C\CCCCCCC/C([O-])=P/C(O)C[N+](C)(C)C.
What is the InChIKey of (Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate?
The InChIKey is YUHGBCXHTGUUIW-SEYXRHQNSA-N. The full InChI is InChI=1S/C23H46NO2P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)27-23(26)21-24(2,3)4/h12-13,23,26H,5-11,14-21H2,1-4H3/b13-12-.
What are the key properties of (Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate?
(Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate has a molecular weight of 399.60 g/mol, XLogP of 5.48, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1-hydroxy-2-(trimethylazaniumyl)ethyl]phosphanylideneoctadec-9-en-1-olate is sourced from PubChem (CID 87269904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).