2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate

C34H64NO6P — CID 23240749

IUPAC2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1)OCC
InChIInChI=1S/C34H64NO6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-38-31-34(39-6-2)32-41-42(36,37)40-29-27-35(3,4)30-33-25-22-21-23-26-33/h21-23,25-26,34H,5-20,24,27-32H2,1-4H3
InChIKeyAPMQRKYVLXRSIL-UHFFFAOYSA-N
MW613.86 g/mol
LogP8.45
Rot. Bonds30

About 2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate

2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate (PubChem CID 23240749) has the molecular formula C34H64NO6P and a molecular weight of 613.86 g/mol. Its IUPAC name is 2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate.

Molecular Properties

Compound Name2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate
PubChem CID23240749
Molecular FormulaC34H64NO6P
Molecular Weight613.86 g/mol
Exact Mass613.45
IUPAC Name2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1)OCC
InChIInChI=1S/C34H64NO6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-38-31-34(39-6-2)32-41-42(36,37)40-29-27-35(3,4)30-33-25-22-21-23-26-33/h21-23,25-26,34H,5-20,24,27-32H2,1-4H3
InChIKeyAPMQRKYVLXRSIL-UHFFFAOYSA-N
XLogP8.45
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.86
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Benzeneethanaminium, I(2)-[[[2-(acetyloxy)-3-(hexadecyloxy)propoxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt
CID 14838585
(1-Benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate
CID 23641432
Benzenemethanaminium, N,N,N-trimethyl-, dibutyl phosphate (1:1)
CID 23216360
2-(1-Benzyl-1-methylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;dihydrate
CID 45268799
(1-Benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate
CID 45269648
2-Methoxy-3-(7-phenylpentadecyloxy)propyl-2-trimethylammonioethylphosphorate
CID 10099275
2-Methoxy-3-(16-phenylhexadecyloxy)propyl-2-trimethylammonioethylphosphorate
CID 10393263
[2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11214974
2-[Benzyl(dimethyl)ammonio]ethyl hexadecyl phosphate
CID 71817488
3-[Benzyl(dimethyl)ammonio]propyl hexadecyl phosphate
CID 72204277
[3-[18-(4-Iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11170072
[3-[12-(3-Iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 14584170

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate?
The IUPAC name of 2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate (CID 23240749) is 2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate.
What is the SMILES notation for 2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate?
The canonical SMILES for 2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1)OCC.
What is the InChIKey of 2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate?
The InChIKey is APMQRKYVLXRSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64NO6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-38-31-34(39-6-2)32-41-42(36,37)40-29-27-35(3,4)30-33-25-22-21-23-26-33/h21-23,25-26,34H,5-20,24,27-32H2,1-4H3.
What are the key properties of 2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate?
2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate has a molecular weight of 613.86 g/mol, XLogP of 8.45, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate is sourced from PubChem (CID 23240749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).