(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate

C28H60NO5P — CID 172821649

IUPAC(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])CCC[N+](C)(C)C)OC
InChIInChI=1S/C28H60NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-26-28(32-5)27-34-35(30,31)25-22-23-29(2,3)4/h28H,6-27H2,1-5H3
InChIKeyUHQCBHUXKZPUTG-UHFFFAOYSA-N
MW521.76 g/mol
LogP6.95
Rot. Bonds27

About (2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate

(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate (PubChem CID 172821649) has the molecular formula C28H60NO5P and a molecular weight of 521.76 g/mol. Its IUPAC name is (2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate.

Molecular Properties

Compound Name(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate
PubChem CID172821649
Molecular FormulaC28H60NO5P
Molecular Weight521.76 g/mol
Exact Mass521.42
IUPAC Name(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])CCC[N+](C)(C)C)OC
InChIInChI=1S/C28H60NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-26-28(32-5)27-34-35(30,31)25-22-23-29(2,3)4/h28H,6-27H2,1-5H3
InChIKeyUHQCBHUXKZPUTG-UHFFFAOYSA-N
XLogP6.95
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.76
LogP ≤ 56.95
H-Bond Donors ≤ 50
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-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 88685870
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
CID 14654659
3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium
CID 132602463
[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10075413
[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87063222
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
(1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24961445
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate?
The IUPAC name of (2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate (CID 172821649) is (2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate.
What is the SMILES notation for (2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate?
The canonical SMILES for (2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])CCC[N+](C)(C)C)OC.
What is the InChIKey of (2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate?
The InChIKey is UHQCBHUXKZPUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-26-28(32-5)27-34-35(30,31)25-22-23-29(2,3)4/h28H,6-27H2,1-5H3.
What are the key properties of (2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate?
(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate has a molecular weight of 521.76 g/mol, XLogP of 6.95, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate is sourced from PubChem (CID 172821649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).