[18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide

C41H80NO3P — CID 173038848

IUPAC[18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(C[N+](C)(C)C)(O[PH-])C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80NO3P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(43)41(45-46,38-42(3,4)5)40(44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,46H,6-19,21,23-38H2,1-5H3
InChIKeyJFFWEIDHNWZWTG-UHFFFAOYSA-N
MW666.07 g/mol
LogP12.94
Rot. Bonds36

About [18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide

[18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide (PubChem CID 173038848) has the molecular formula C41H80NO3P and a molecular weight of 666.07 g/mol. Its IUPAC name is [18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide.

Molecular Properties

Compound Name[18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide
PubChem CID173038848
Molecular FormulaC41H80NO3P
Molecular Weight666.07 g/mol
Exact Mass665.59
IUPAC Name[18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(C[N+](C)(C)C)(O[PH-])C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80NO3P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(43)41(45-46,38-42(3,4)5)40(44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,46H,6-19,21,23-38H2,1-5H3
InChIKeyJFFWEIDHNWZWTG-UHFFFAOYSA-N
XLogP12.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.07
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

(2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium
CID 175079884
trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium
CID 134205304
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 54450542
17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione
CID 90865737
(E)-triacont-15-ene-8,23-dione
CID 11849500
trimethyl(octadec-9-enoyl)azanium hydroxide
CID 173182408
[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-pentadecanoylheptadecyl]-trimethylazanium
CID 175843590
[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium
CID 175852884
[(6Z,14Z)-2-hydroxy-2-phosphonotetracosa-6,14-dienyl]-trimethylazanium
CID 87062907
[(6Z,14Z)-2-hydroxy-2-phosphonohexacosa-6,14-dienyl]-trimethylazanium
CID 87061654

Frequently Asked Questions

What is the IUPAC name of [18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide?
The IUPAC name of [18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide (CID 173038848) is [18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide.
What is the SMILES notation for [18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide?
The canonical SMILES for [18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide is CCCCCCCCC=CCCCCCCCC(=O)C(C[N+](C)(C)C)(O[PH-])C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide?
The InChIKey is JFFWEIDHNWZWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80NO3P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(43)41(45-46,38-42(3,4)5)40(44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,46H,6-19,21,23-38H2,1-5H3.
What are the key properties of [18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide?
[18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide has a molecular weight of 666.07 g/mol, XLogP of 12.94, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide is sourced from PubChem (CID 173038848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).