2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C29H62N2O7P+ — CID 101270712

IUPAC2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)NCC
InChIInChI=1S/C29H61N2O7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-35-26-28(38-29(32)30-7-2)27-37-39(33,34)36-25-23-31(3,4)5/h28H,6-27H2,1-5H3,(H-,30,32,33,34)/p+1/t28-/m1/s1
InChIKeyAYKQEHRNGCCBLD-MUUNZHRXSA-O
MW581.80 g/mol
LogP7.22
Rot. Bonds28

About 2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 101270712) has the molecular formula C29H62N2O7P+ and a molecular weight of 581.80 g/mol. Its IUPAC name is 2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID101270712
Molecular FormulaC29H62N2O7P+
Molecular Weight581.80 g/mol
Exact Mass581.43
IUPAC Name2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)NCC
InChIInChI=1S/C29H61N2O7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-35-26-28(38-29(32)30-7-2)27-37-39(33,34)36-25-23-31(3,4)5/h28H,6-27H2,1-5H3,(H-,30,32,33,34)/p+1/t28-/m1/s1
InChIKeyAYKQEHRNGCCBLD-MUUNZHRXSA-O
XLogP7.22
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 57.22
H-Bond Donors ≤ 52
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-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
2-[hydroxy-(3-nonadecoxy-2-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165270001
2-[hydroxy-[(2R)-3-octadecoxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53481718
2-[(3-dodecoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165295623
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
2-[hydroxy-(2-tricosanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165199305
2-[hydroxy-(2-nonadecanoyloxy-3-tetracosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165237926
2-[(3-dodecoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165223479
2-[hydroxy-(3-icosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165225841
2-[(3-docosoxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165181125
2-[(3-hexadecoxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10078942

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 101270712) is 2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)NCC.
What is the InChIKey of 2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is AYKQEHRNGCCBLD-MUUNZHRXSA-O. The full InChI is InChI=1S/C29H61N2O7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-35-26-28(38-29(32)30-7-2)27-37-39(33,34)36-25-23-31(3,4)5/h28H,6-27H2,1-5H3,(H-,30,32,33,34)/p+1/t28-/m1/s1.
What are the key properties of 2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 581.80 g/mol, XLogP of 7.22, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101270712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).