trimethyl(2-phosphonooxyicos-11-enyl)azanium

C23H49NO4P+ — CID 54094987

IUPACtrimethyl(2-phosphonooxyicos-11-enyl)azanium
SMILESCCCCCCCCC=CCCCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C23H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(22-24(2,3)4)28-29(25,26)27/h12-13,23H,5-11,14-22H2,1-4H3,(H-,25,26,27)/p+1
InChIKeyMWMPPDLKWUOROW-UHFFFAOYSA-O
MW434.62 g/mol
LogP6.60
Rot. Bonds20

About trimethyl(2-phosphonooxyicos-11-enyl)azanium

trimethyl(2-phosphonooxyicos-11-enyl)azanium (PubChem CID 54094987) has the molecular formula C23H49NO4P+ and a molecular weight of 434.62 g/mol. Its IUPAC name is trimethyl(2-phosphonooxyicos-11-enyl)azanium.

Molecular Properties

Compound Nametrimethyl(2-phosphonooxyicos-11-enyl)azanium
PubChem CID54094987
Molecular FormulaC23H49NO4P+
Molecular Weight434.62 g/mol
Exact Mass434.34
IUPAC Nametrimethyl(2-phosphonooxyicos-11-enyl)azanium
SMILESCCCCCCCCC=CCCCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C23H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(22-24(2,3)4)28-29(25,26)27/h12-13,23H,5-11,14-22H2,1-4H3,(H-,25,26,27)/p+1
InChIKeyMWMPPDLKWUOROW-UHFFFAOYSA-O
XLogP6.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.60
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of trimethyl(2-phosphonooxyicos-11-enyl)azanium?
The IUPAC name of trimethyl(2-phosphonooxyicos-11-enyl)azanium (CID 54094987) is trimethyl(2-phosphonooxyicos-11-enyl)azanium.
What is the SMILES notation for trimethyl(2-phosphonooxyicos-11-enyl)azanium?
The canonical SMILES for trimethyl(2-phosphonooxyicos-11-enyl)azanium is CCCCCCCCC=CCCCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O.
What is the InChIKey of trimethyl(2-phosphonooxyicos-11-enyl)azanium?
The InChIKey is MWMPPDLKWUOROW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(22-24(2,3)4)28-29(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-phosphonooxyicos-11-enyl)azanium?
trimethyl(2-phosphonooxyicos-11-enyl)azanium has a molecular weight of 434.62 g/mol, XLogP of 6.60, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-phosphonooxyicos-11-enyl)azanium is sourced from PubChem (CID 54094987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).