trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium

C25H53NO5P+ — CID 54297003

IUPACtrimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium
SMILESCCCCCCCCC=CCCCCCCCCOCCC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C25H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30-23-21-25(24-26(2,3)4)31-32(27,28)29/h12-13,25H,5-11,14-24H2,1-4H3,(H-,27,28,29)/p+1
InChIKeySBMCKKIXDGFAAN-UHFFFAOYSA-O
MW478.68 g/mol
LogP6.61
Rot. Bonds23

About trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium

trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium (PubChem CID 54297003) has the molecular formula C25H53NO5P+ and a molecular weight of 478.68 g/mol. Its IUPAC name is trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium.

Molecular Properties

Compound Nametrimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium
PubChem CID54297003
Molecular FormulaC25H53NO5P+
Molecular Weight478.68 g/mol
Exact Mass478.37
IUPAC Nametrimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium
SMILESCCCCCCCCC=CCCCCCCCCOCCC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C25H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30-23-21-25(24-26(2,3)4)31-32(27,28)29/h12-13,25H,5-11,14-24H2,1-4H3,(H-,27,28,29)/p+1
InChIKeySBMCKKIXDGFAAN-UHFFFAOYSA-O
XLogP6.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 56.61
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium?
The IUPAC name of trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium (CID 54297003) is trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium.
What is the SMILES notation for trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium?
The canonical SMILES for trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium is CCCCCCCCC=CCCCCCCCCOCCC(C[N+](C)(C)C)OP(=O)(O)O.
What is the InChIKey of trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium?
The InChIKey is SBMCKKIXDGFAAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30-23-21-25(24-26(2,3)4)31-32(27,28)29/h12-13,25H,5-11,14-24H2,1-4H3,(H-,27,28,29)/p+1.
What are the key properties of trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium?
trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium has a molecular weight of 478.68 g/mol, XLogP of 6.61, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium is sourced from PubChem (CID 54297003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).