trimethyl(2-phosphonooxytetracos-15-enyl)azanium

C27H57NO4P+ — CID 54211139

IUPACtrimethyl(2-phosphonooxytetracos-15-enyl)azanium
SMILESCCCCCCCCC=CCCCCCCCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C27H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(26-28(2,3)4)32-33(29,30)31/h12-13,27H,5-11,14-26H2,1-4H3,(H-,29,30,31)/p+1
InChIKeyPWAHUZSUINRPSQ-UHFFFAOYSA-O
MW490.73 g/mol
LogP8.16
Rot. Bonds24

About trimethyl(2-phosphonooxytetracos-15-enyl)azanium

trimethyl(2-phosphonooxytetracos-15-enyl)azanium (PubChem CID 54211139) has the molecular formula C27H57NO4P+ and a molecular weight of 490.73 g/mol. Its IUPAC name is trimethyl(2-phosphonooxytetracos-15-enyl)azanium.

Molecular Properties

Compound Nametrimethyl(2-phosphonooxytetracos-15-enyl)azanium
PubChem CID54211139
Molecular FormulaC27H57NO4P+
Molecular Weight490.73 g/mol
Exact Mass490.40
IUPAC Nametrimethyl(2-phosphonooxytetracos-15-enyl)azanium
SMILESCCCCCCCCC=CCCCCCCCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C27H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(26-28(2,3)4)32-33(29,30)31/h12-13,27H,5-11,14-26H2,1-4H3,(H-,29,30,31)/p+1
InChIKeyPWAHUZSUINRPSQ-UHFFFAOYSA-O
XLogP8.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 58.16
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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Related Compounds

Oleylphosphocholine
CID 9932595
Erufosine
CID 10323834
Erucylphosphocholine
CID 6439461
Elaidylphosphocholine
CID 14856193
11-Cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24801717
5-cyclopentadecylidenepentyl [(1S,2S)-2-(trimethylazaniumyl)cyclohexyl] phosphate
CID 44457216
Oleylphosphonocholine
CID 45266434
2-[Docos-13-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 132550
[(10Z,13Z)-2-ethoxynonadeca-10,13-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 13785608
[(Z)-2-ethoxynonadec-10-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 44461681
9-Octadecen-1-ol, 1-(dihydrogen phosphate), (9Z)-, compd. with 2-(dibutylamino)ethanol (1:?)
CID 6437190
O-Hexadecyl O-(1-octadec-9-enyl)phosphatidylcholine
CID 6438964

Frequently Asked Questions

What is the IUPAC name of trimethyl(2-phosphonooxytetracos-15-enyl)azanium?
The IUPAC name of trimethyl(2-phosphonooxytetracos-15-enyl)azanium (CID 54211139) is trimethyl(2-phosphonooxytetracos-15-enyl)azanium.
What is the SMILES notation for trimethyl(2-phosphonooxytetracos-15-enyl)azanium?
The canonical SMILES for trimethyl(2-phosphonooxytetracos-15-enyl)azanium is CCCCCCCCC=CCCCCCCCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O.
What is the InChIKey of trimethyl(2-phosphonooxytetracos-15-enyl)azanium?
The InChIKey is PWAHUZSUINRPSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(26-28(2,3)4)32-33(29,30)31/h12-13,27H,5-11,14-26H2,1-4H3,(H-,29,30,31)/p+1.
What are the key properties of trimethyl(2-phosphonooxytetracos-15-enyl)azanium?
trimethyl(2-phosphonooxytetracos-15-enyl)azanium has a molecular weight of 490.73 g/mol, XLogP of 8.16, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-phosphonooxytetracos-15-enyl)azanium is sourced from PubChem (CID 54211139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).