4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate

C31H58NO5P — CID 15735677

IUPAC4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(CCCOP(=O)([O-])OCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C31H58NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31(35-29-30-22-18-17-19-23-30)25-21-27-36-38(33,34)37-28-26-32(2,3)4/h17-19,22-23,31H,5-16,20-21,24-29H2,1-4H3
InChIKeySCKAIXUQFNKWNI-UHFFFAOYSA-N
MW555.78 g/mol
LogP8.04
Rot. Bonds26

About 4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate

4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 15735677) has the molecular formula C31H58NO5P and a molecular weight of 555.78 g/mol. Its IUPAC name is 4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID15735677
Molecular FormulaC31H58NO5P
Molecular Weight555.78 g/mol
Exact Mass555.41
IUPAC Name4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(CCCOP(=O)([O-])OCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C31H58NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31(35-29-30-22-18-17-19-23-30)25-21-27-36-38(33,34)37-28-26-32(2,3)4/h17-19,22-23,31H,5-16,20-21,24-29H2,1-4H3
InChIKeySCKAIXUQFNKWNI-UHFFFAOYSA-N
XLogP8.04
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.78
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium
CID 19879084
aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)
CID 101266598
benzyl(trimethyl)azanium;dibutyl phosphate
CID 23216360
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
4-phenylmethoxynonadecan-1-ol
CID 15735676
2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 142741389
[(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10996201
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate (CID 15735677) is 4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(CCCOP(=O)([O-])OCC[N+](C)(C)C)OCc1ccccc1.
What is the InChIKey of 4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SCKAIXUQFNKWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31(35-29-30-22-18-17-19-23-30)25-21-27-36-38(33,34)37-28-26-32(2,3)4/h17-19,22-23,31H,5-16,20-21,24-29H2,1-4H3.
What are the key properties of 4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate?
4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 555.78 g/mol, XLogP of 8.04, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 15735677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).