trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium

C40H81NO3P+ — CID 10723946

IUPACtrimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(C[N+](C)(C)C)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C40H81NO3P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-45(42,40-41(3,4)5)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-40H2,1-5H3/q+1/b22-20-,23-21+
InChIKeyBYPYJHCODONEQB-KEEJTVGESA-N
MW655.07 g/mol
LogP13.95
Rot. Bonds36

About trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium

trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium (PubChem CID 10723946) has the molecular formula C40H81NO3P+ and a molecular weight of 655.07 g/mol. Its IUPAC name is trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium.

Molecular Properties

Compound Nametrimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium
PubChem CID10723946
Molecular FormulaC40H81NO3P+
Molecular Weight655.07 g/mol
Exact Mass654.59
IUPAC Nametrimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(C[N+](C)(C)C)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C40H81NO3P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-45(42,40-41(3,4)5)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-40H2,1-5H3/q+1/b22-20-,23-21+
InChIKeyBYPYJHCODONEQB-KEEJTVGESA-N
XLogP13.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.07
LogP ≤ 513.95
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 trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium with MolForge

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Related Compounds

2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium
CID 10748146
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium
CID 10605415
[ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium
CID 175593727
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
(Z)-1-[ethenyl-[(Z)-octadec-9-enoxy]phosphoryl]oxyoctadec-9-ene
CID 10746277
ditert-butyl [(E)-octadec-9-enyl] phosphate
CID 87076842
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
[(Z)-octadec-9-enoxy]-propylphosphinic acid
CID 139947162

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium?
The IUPAC name of trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium (CID 10723946) is trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium.
What is the SMILES notation for trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium?
The canonical SMILES for trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium is CCCCCCCC/C=C\CCCCCCCCOP(=O)(C[N+](C)(C)C)OCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium?
The InChIKey is BYPYJHCODONEQB-KEEJTVGESA-N. The full InChI is InChI=1S/C40H81NO3P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-45(42,40-41(3,4)5)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-40H2,1-5H3/q+1/b22-20-,23-21+.
What are the key properties of trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium?
trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium has a molecular weight of 655.07 g/mol, XLogP of 13.95, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium is sourced from PubChem (CID 10723946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).