2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate

C29H52NO4P — CID 71817656

IUPAC2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C/C=C/c1ccccc1
InChIInChI=1S/C29H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-33-35(31,32)34-28-26-30(2,3)25-21-24-29-22-18-17-19-23-29/h17-19,21-24H,4-16,20,25-28H2,1-3H3/b24-21+
InChIKeySJPDMWKIWPYNID-DARPEHSRSA-N
MW509.71 g/mol
LogP7.76
Rot. Bonds23

About 2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate

2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate (PubChem CID 71817656) has the molecular formula C29H52NO4P and a molecular weight of 509.71 g/mol. Its IUPAC name is 2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate.

Molecular Properties

Compound Name2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate
PubChem CID71817656
Molecular FormulaC29H52NO4P
Molecular Weight509.71 g/mol
Exact Mass509.36
IUPAC Name2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C/C=C/c1ccccc1
InChIInChI=1S/C29H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-33-35(31,32)34-28-26-30(2,3)25-21-24-29-22-18-17-19-23-29/h17-19,21-24H,4-16,20,25-28H2,1-3H3/b24-21+
InChIKeySJPDMWKIWPYNID-DARPEHSRSA-N
XLogP7.76
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
CID 177436381
2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
CID 118731034
hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
CID 45487018
[(6E,8E,10E,12E)-13-phenyltrideca-6,8,10,12-tetraenyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23730352
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
CID 45486965
methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium
CID 70003563
2-[dimethyl(octyl)azaniumyl]ethyl propyl phosphate
CID 59911820
2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate
CID 118731022
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
diicosyl phosphate
CID 21219883

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate?
The IUPAC name of 2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate (CID 71817656) is 2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate.
What is the SMILES notation for 2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate?
The canonical SMILES for 2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C/C=C/c1ccccc1.
What is the InChIKey of 2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate?
The InChIKey is SJPDMWKIWPYNID-DARPEHSRSA-N. The full InChI is InChI=1S/C29H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-33-35(31,32)34-28-26-30(2,3)25-21-24-29-22-18-17-19-23-29/h17-19,21-24H,4-16,20,25-28H2,1-3H3/b24-21+.
What are the key properties of 2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate?
2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate has a molecular weight of 509.71 g/mol, XLogP of 7.76, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate is sourced from PubChem (CID 71817656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).