[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C34H71N2O6P — CID 514201

IUPAC[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCC
InChIInChI=1S/C34H71N2O6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-34(37)35-31-33(40-29-26-24-13-11-9-7-2)32-42-43(38,39)41-30-28-36(3,4)5/h33H,6-32H2,1-5H3,(H-,35,37,38,39)
InChIKeyFDIAXXFNFXACFA-UHFFFAOYSA-N
MW634.92 g/mol
LogP8.32
Rot. Bonds33

About [3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 514201) has the molecular formula C34H71N2O6P and a molecular weight of 634.92 g/mol. Its IUPAC name is [3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID514201
Molecular FormulaC34H71N2O6P
Molecular Weight634.92 g/mol
Exact Mass634.50
IUPAC Name[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCC
InChIInChI=1S/C34H71N2O6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-34(37)35-31-33(40-29-26-24-13-11-9-7-2)32-42-43(38,39)41-30-28-36(3,4)5/h33H,6-32H2,1-5H3,(H-,35,37,38,39)
InChIKeyFDIAXXFNFXACFA-UHFFFAOYSA-N
XLogP8.32
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.92
LogP ≤ 58.32
H-Bond Donors ≤ 51
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

[3-(dodecanoylamino)-2-nonoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10875437
[3-(dodecanoylamino)-2-heptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11082068
2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 514210
1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556522
[1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 155787714
2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 59547823
(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 155619215
2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6603841
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437

Frequently Asked Questions

What is the IUPAC name of [3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 514201) is [3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCC.
What is the InChIKey of [3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is FDIAXXFNFXACFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H71N2O6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-34(37)35-31-33(40-29-26-24-13-11-9-7-2)32-42-43(38,39)41-30-28-36(3,4)5/h33H,6-32H2,1-5H3,(H-,35,37,38,39).
What are the key properties of [3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 634.92 g/mol, XLogP of 8.32, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 514201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).