trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium

C25H53NO4P+ — CID 88861900

IUPACtrimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium
SMILESCC(=CCC(C[N+](C)(C)C)OP(=O)(O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C25H52NO4P/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)18-19-25(20-26(6,7)8)30-31(27,28)29/h18,21-23,25H,9-17,19-20H2,1-8H3,(H-,27,28,29)/p+1
InChIKeyIMINOCIUNQRHHN-UHFFFAOYSA-O
MW462.68 g/mol
LogP6.95
Rot. Bonds18

About trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium

trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium (PubChem CID 88861900) has the molecular formula C25H53NO4P+ and a molecular weight of 462.68 g/mol. Its IUPAC name is trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium.

Molecular Properties

Compound Nametrimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium
PubChem CID88861900
Molecular FormulaC25H53NO4P+
Molecular Weight462.68 g/mol
Exact Mass462.37
IUPAC Nametrimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium
SMILESCC(=CCC(C[N+](C)(C)C)OP(=O)(O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C25H52NO4P/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)18-19-25(20-26(6,7)8)30-31(27,28)29/h18,21-23,25H,9-17,19-20H2,1-8H3,(H-,27,28,29)/p+1
InChIKeyIMINOCIUNQRHHN-UHFFFAOYSA-O
XLogP6.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

phosphono [(Z,7R)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate
CID 129412288
2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate
CID 91326910
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
CID 174886667
(E,7R,11R)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905048
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050
CID 160640482
CID 160640482
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] dihydrogen phosphate
CID 91819914
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
CID 139683375

Frequently Asked Questions

What is the IUPAC name of trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium?
The IUPAC name of trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium (CID 88861900) is trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium.
What is the SMILES notation for trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium?
The canonical SMILES for trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium is CC(=CCC(C[N+](C)(C)C)OP(=O)(O)O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium?
The InChIKey is IMINOCIUNQRHHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H52NO4P/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)18-19-25(20-26(6,7)8)30-31(27,28)29/h18,21-23,25H,9-17,19-20H2,1-8H3,(H-,27,28,29)/p+1.
What are the key properties of trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium?
trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium has a molecular weight of 462.68 g/mol, XLogP of 6.95, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium is sourced from PubChem (CID 88861900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).