(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate

C28H60NO6P — CID 14017161

IUPAC(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCCCCCC[N+](C)(C)C
InChIInChI=1S/C28H60NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-33-26-28(30)27-35-36(31,32)34-25-22-19-17-20-23-29(2,3)4/h28,30H,5-27H2,1-4H3
InChIKeyDHSISCAMTZDQIS-UHFFFAOYSA-N
MW537.76 g/mol
LogP6.61
Rot. Bonds28

About (3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate

(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate (PubChem CID 14017161) has the molecular formula C28H60NO6P and a molecular weight of 537.76 g/mol. Its IUPAC name is (3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate.

Molecular Properties

Compound Name(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate
PubChem CID14017161
Molecular FormulaC28H60NO6P
Molecular Weight537.76 g/mol
Exact Mass537.42
IUPAC Name(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCCCCCC[N+](C)(C)C
InChIInChI=1S/C28H60NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-33-26-28(30)27-35-36(31,32)34-25-22-19-17-20-23-29(2,3)4/h28,30H,5-27H2,1-4H3
InChIKeyDHSISCAMTZDQIS-UHFFFAOYSA-N
XLogP6.61
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.76
LogP ≤ 56.61
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

14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
CID 14376333
[(2R)-2-hydroxy-3-[(E)-octadec-4-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177469489
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 174936569
[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 163195465
2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate
CID 142548797
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10255716

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate?
The IUPAC name of (3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate (CID 14017161) is (3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate.
What is the SMILES notation for (3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate?
The canonical SMILES for (3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate is CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCCCCCC[N+](C)(C)C.
What is the InChIKey of (3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate?
The InChIKey is DHSISCAMTZDQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-33-26-28(30)27-35-36(31,32)34-25-22-19-17-20-23-29(2,3)4/h28,30H,5-27H2,1-4H3.
What are the key properties of (3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate?
(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate has a molecular weight of 537.76 g/mol, XLogP of 6.61, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate is sourced from PubChem (CID 14017161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).