14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium

C38H81NO6P+ — CID 14376333

IUPAC14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCCCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C38H80NO6P/c1-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28-31-34-43-36-38(40)37-45-46(41,42)44-35-32-29-26-23-20-17-15-18-21-24-27-30-33-39(2,3)4/h38,40H,5-37H2,1-4H3/p+1
InChIKeyHBWZSJIZPDMOFJ-UHFFFAOYSA-O
MW679.04 g/mol
LogP11.15
Rot. Bonds38

About 14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium

14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium (PubChem CID 14376333) has the molecular formula C38H81NO6P+ and a molecular weight of 679.04 g/mol. Its IUPAC name is 14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium.

Molecular Properties

Compound Name14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
PubChem CID14376333
Molecular FormulaC38H81NO6P+
Molecular Weight679.04 g/mol
Exact Mass678.58
IUPAC Name14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCCCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C38H80NO6P/c1-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28-31-34-43-36-38(40)37-45-46(41,42)44-35-32-29-26-23-20-17-15-18-21-24-27-30-33-39(2,3)4/h38,40H,5-37H2,1-4H3/p+1
InChIKeyHBWZSJIZPDMOFJ-UHFFFAOYSA-O
XLogP11.15
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.04
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate
CID 14017161
2-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-4-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10601712
2-aminoethyl [(2R)-3-dodecoxy-2-hydroxypropyl] hydrogen phosphate
CID 163410356
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163195466
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate
CID 132837995
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200
(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 174936569

Frequently Asked Questions

What is the IUPAC name of 14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium?
The IUPAC name of 14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium (CID 14376333) is 14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium.
What is the SMILES notation for 14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium?
The canonical SMILES for 14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCCCCCCCCCCCCC[N+](C)(C)C.
What is the InChIKey of 14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium?
The InChIKey is HBWZSJIZPDMOFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H80NO6P/c1-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28-31-34-43-36-38(40)37-45-46(41,42)44-35-32-29-26-23-20-17-15-18-21-24-27-30-33-39(2,3)4/h38,40H,5-37H2,1-4H3/p+1.
What are the key properties of 14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium?
14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium has a molecular weight of 679.04 g/mol, XLogP of 11.15, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium is sourced from PubChem (CID 14376333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).