[ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium

C23H49NO4P+ — CID 175593727

IUPAC[ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium
SMILESCCCCCCCC/C=C/CCCCCCCCOP(=O)(OCC)O[N+](C)(C)C
InChIInChI=1S/C23H49NO4P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-29(25,26-7-2)28-24(3,4)5/h14-15H,6-13,16-23H2,1-5H3/q+1/b15-14+
InChIKeyQLYMMTOTQDVQEM-CCEZHUSRSA-N
MW434.62 g/mol
LogP7.82
Rot. Bonds21

About [ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium

[ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium (PubChem CID 175593727) has the molecular formula C23H49NO4P+ and a molecular weight of 434.62 g/mol. Its IUPAC name is [ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium.

Molecular Properties

Compound Name[ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium
PubChem CID175593727
Molecular FormulaC23H49NO4P+
Molecular Weight434.62 g/mol
Exact Mass434.34
IUPAC Name[ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium
SMILESCCCCCCCC/C=C/CCCCCCCCOP(=O)(OCC)O[N+](C)(C)C
InChIInChI=1S/C23H49NO4P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-29(25,26-7-2)28-24(3,4)5/h14-15H,6-13,16-23H2,1-5H3/q+1/b15-14+
InChIKeyQLYMMTOTQDVQEM-CCEZHUSRSA-N
XLogP7.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl [(E)-octadec-9-enyl] phosphate
CID 87076842
azane;didodecyl ethyl phosphate
CID 170436215
trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium
CID 10723946
aluminum tris(ethyl octadec-9-enyl phosphate)
CID 173300326
diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate
CID 91180565
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine
CID 5383989
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
ethyl fluoro octyl phosphate
CID 141337473
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700

Frequently Asked Questions

What is the IUPAC name of [ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium?
The IUPAC name of [ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium (CID 175593727) is [ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium.
What is the SMILES notation for [ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium?
The canonical SMILES for [ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium is CCCCCCCC/C=C/CCCCCCCCOP(=O)(OCC)O[N+](C)(C)C.
What is the InChIKey of [ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium?
The InChIKey is QLYMMTOTQDVQEM-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H49NO4P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-29(25,26-7-2)28-24(3,4)5/h14-15H,6-13,16-23H2,1-5H3/q+1/b15-14+.
What are the key properties of [ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium?
[ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium has a molecular weight of 434.62 g/mol, XLogP of 7.82, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium is sourced from PubChem (CID 175593727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).