[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C28H59N2O7P — CID 88688023

IUPAC[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIInChI=1S/C28H59N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-28(31)35-25-27(34-5)26-37-38(32,33)36-24-23-30(2,3)4/h27H,6-26H2,1-5H3,(H-,29,31,32,33)
InChIKeyWOIPYCKUZURMQC-UHFFFAOYSA-N
MW566.76 g/mol
LogP6.20
Rot. Bonds27

About [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88688023) has the molecular formula C28H59N2O7P and a molecular weight of 566.76 g/mol. Its IUPAC name is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID88688023
Molecular FormulaC28H59N2O7P
Molecular Weight566.76 g/mol
Exact Mass566.41
IUPAC Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIInChI=1S/C28H59N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-28(31)35-25-27(34-5)26-37-38(32,33)36-24-23-30(2,3)4/h27H,6-26H2,1-5H3,(H-,29,31,32,33)
InChIKeyWOIPYCKUZURMQC-UHFFFAOYSA-N
XLogP6.20
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.76
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10346736
2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate
CID 131713133
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691917
2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24779192
[(2R)-2-henicosanoyloxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778556
[(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172725227
[(2S)-3-tetracosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134734434
[(2R)-3-docosanoyloxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923447
(2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779235
[(2S)-3-docosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134769853

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 88688023) is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC.
What is the InChIKey of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is WOIPYCKUZURMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-28(31)35-25-27(34-5)26-37-38(32,33)36-24-23-30(2,3)4/h27H,6-26H2,1-5H3,(H-,29,31,32,33).
What are the key properties of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 566.76 g/mol, XLogP of 6.20, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88688023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).