trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium

C23H49NO5P+ — CID 54317765

IUPACtrimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium
SMILESCCCCCCCCC=CCCCCCCCCOC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C23H48NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-23(22-24(2,3)4)29-30(25,26)27/h12-13,23H,5-11,14-22H2,1-4H3,(H-,25,26,27)/p+1
InChIKeySPLJRTRCLKBWIR-UHFFFAOYSA-O
MW450.62 g/mol
LogP6.18
Rot. Bonds21

About trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium

trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium (PubChem CID 54317765) has the molecular formula C23H49NO5P+ and a molecular weight of 450.62 g/mol. Its IUPAC name is trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium.

Molecular Properties

Compound Nametrimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium
PubChem CID54317765
Molecular FormulaC23H49NO5P+
Molecular Weight450.62 g/mol
Exact Mass450.33
IUPAC Nametrimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium
SMILESCCCCCCCCC=CCCCCCCCCOC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C23H48NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-23(22-24(2,3)4)29-30(25,26)27/h12-13,23H,5-11,14-22H2,1-4H3,(H-,25,26,27)/p+1
InChIKeySPLJRTRCLKBWIR-UHFFFAOYSA-O
XLogP6.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
CID 51001818
2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium
CID 172849314
[(2S)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 15056905
2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
CID 6438350
[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 118978115
[3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride
CID 10410645
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium
CID 88693474
methyl octadec-9-enyl hydrogen phosphate
CID 90872406

Frequently Asked Questions

What is the IUPAC name of trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium?
The IUPAC name of trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium (CID 54317765) is trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium.
What is the SMILES notation for trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium?
The canonical SMILES for trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium is CCCCCCCCC=CCCCCCCCCOC(C[N+](C)(C)C)OP(=O)(O)O.
What is the InChIKey of trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium?
The InChIKey is SPLJRTRCLKBWIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H48NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-23(22-24(2,3)4)29-30(25,26)27/h12-13,23H,5-11,14-22H2,1-4H3,(H-,25,26,27)/p+1.
What are the key properties of trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium?
trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium has a molecular weight of 450.62 g/mol, XLogP of 6.18, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium is sourced from PubChem (CID 54317765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).