[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C26H56NO6P — CID 58922760

IUPAC[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C26H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-24-26(23-30-5)25-33-34(28,29)32-22-20-27(2,3)4/h26H,6-25H2,1-5H3
InChIKeyWDKVCIUTMJTUAM-UHFFFAOYSA-N
MW509.71 g/mol
LogP5.95
Rot. Bonds26

About [2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 58922760) has the molecular formula C26H56NO6P and a molecular weight of 509.71 g/mol. Its IUPAC name is [2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID58922760
Molecular FormulaC26H56NO6P
Molecular Weight509.71 g/mol
Exact Mass509.38
IUPAC Name[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C26H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-24-26(23-30-5)25-33-34(28,29)32-22-20-27(2,3)4/h26H,6-25H2,1-5H3
InChIKeyWDKVCIUTMJTUAM-UHFFFAOYSA-N
XLogP5.95
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 55.95
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

(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
[2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 87126097
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10255716
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239

Frequently Asked Questions

What is the IUPAC name of [2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 58922760) is [2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCOCC(COC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is WDKVCIUTMJTUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-24-26(23-30-5)25-33-34(28,29)32-22-20-27(2,3)4/h26H,6-25H2,1-5H3.
What are the key properties of [2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 509.71 g/mol, XLogP of 5.95, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 58922760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).