2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate

C25H52NO4P — CID 23641597

IUPAC2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate
SMILESCCCCCCCCCCCCCCCCCCP(=O)([O-])OCC[N+]1(C)CCOCC1
InChIInChI=1S/C25H52NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-31(27,28)30-24-21-26(2)19-22-29-23-20-26/h3-25H2,1-2H3
InChIKeyKGSKNWLHLLSULB-UHFFFAOYSA-N
MW461.67 g/mol
LogP6.29
Rot. Bonds21

About 2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate

2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate (PubChem CID 23641597) has the molecular formula C25H52NO4P and a molecular weight of 461.67 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate
PubChem CID23641597
Molecular FormulaC25H52NO4P
Molecular Weight461.67 g/mol
Exact Mass461.36
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate
SMILESCCCCCCCCCCCCCCCCCCP(=O)([O-])OCC[N+]1(C)CCOCC1
InChIInChI=1S/C25H52NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-31(27,28)30-24-21-26(2)19-22-29-23-20-26/h3-25H2,1-2H3
InChIKeyKGSKNWLHLLSULB-UHFFFAOYSA-N
XLogP6.29
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dodecyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10763151
2-dodecoxyethyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10694275
hexoxy(hexyl)phosphinate;iron(2+)
CID 87602875
hexoxy(hexyl)phosphinate;nickel(2+)
CID 87135978
cobalt(3+);hexoxy(hexyl)phosphinate
CID 140747230
sodium octoxy(octyl)phosphinate
CID 139819934
2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
CID 10716972
hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate
CID 44612949
4-hexyl-4-methylmorpholin-4-ium hydroxide
CID 15768567
2-hydroxyethoxy(tetradecyl)phosphinate
CID 71443061
2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
CID 45268809
sodium ethoxy(tridecyl)phosphinate
CID 90661205

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate (CID 23641597) is 2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate is CCCCCCCCCCCCCCCCCCP(=O)([O-])OCC[N+]1(C)CCOCC1.
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate?
The InChIKey is KGSKNWLHLLSULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-31(27,28)30-24-21-26(2)19-22-29-23-20-26/h3-25H2,1-2H3.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate?
2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate has a molecular weight of 461.67 g/mol, XLogP of 6.29, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate is sourced from PubChem (CID 23641597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).