2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C28H48N2O12P+ — CID 59639273

IUPAC2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H47N2O12P/c1-5-6-7-8-9-10-11-12-19-37-22-26(23-40-43(35,36)39-21-18-30(2,3)4)41-27(31)17-20-38-28(32)42-25-15-13-24(14-16-25)29(33)34/h13-16,26H,5-12,17-23H2,1-4H3/p+1
InChIKeyALLKRNZDCOTZMZ-UHFFFAOYSA-O
MW635.67 g/mol
LogP5.41
Rot. Bonds24

About 2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 59639273) has the molecular formula C28H48N2O12P+ and a molecular weight of 635.67 g/mol. Its IUPAC name is 2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID59639273
Molecular FormulaC28H48N2O12P+
Molecular Weight635.67 g/mol
Exact Mass635.29
IUPAC Name2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H47N2O12P/c1-5-6-7-8-9-10-11-12-19-37-22-26(23-40-43(35,36)39-21-18-30(2,3)4)41-27(31)17-20-38-28(32)42-25-15-13-24(14-16-25)29(33)34/h13-16,26H,5-12,17-23H2,1-4H3/p+1
InChIKeyALLKRNZDCOTZMZ-UHFFFAOYSA-O
XLogP5.41
TPSA169.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23395754
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
2-[(2-butanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165227526
2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138285155
2-[(3-hexadecoxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10078942
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-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165313558
2-[(2-docosanoyloxy-3-nonoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165246489

Frequently Asked Questions

What is the IUPAC name of 2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 59639273) is 2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ALLKRNZDCOTZMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H47N2O12P/c1-5-6-7-8-9-10-11-12-19-37-22-26(23-40-43(35,36)39-21-18-30(2,3)4)41-27(31)17-20-38-28(32)42-25-15-13-24(14-16-25)29(33)34/h13-16,26H,5-12,17-23H2,1-4H3/p+1.
What are the key properties of 2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 635.67 g/mol, XLogP of 5.41, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 59639273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).