2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C27H58N2O7P+ — CID 10347585

IUPAC2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)N(C)C
InChIInChI=1S/C27H57N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33-24-26(36-27(30)28(2)3)25-35-37(31,32)34-23-21-29(4,5)6/h26H,7-25H2,1-6H3/p+1
InChIKeyOYHJRYODKCAUCB-UHFFFAOYSA-O
MW553.74 g/mol
LogP6.39
Rot. Bonds25

About 2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 10347585) has the molecular formula C27H58N2O7P+ and a molecular weight of 553.74 g/mol. Its IUPAC name is 2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID10347585
Molecular FormulaC27H58N2O7P+
Molecular Weight553.74 g/mol
Exact Mass553.40
IUPAC Name2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)N(C)C
InChIInChI=1S/C27H57N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33-24-26(36-27(30)28(2)3)25-35-37(31,32)34-23-21-29(4,5)6/h26H,7-25H2,1-6H3/p+1
InChIKeyOYHJRYODKCAUCB-UHFFFAOYSA-O
XLogP6.39
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 56.39
H-Bond Donors ≤ 51
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-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 10347585) is 2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)N(C)C.
What is the InChIKey of 2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is OYHJRYODKCAUCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H57N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33-24-26(36-27(30)28(2)3)25-35-37(31,32)34-23-21-29(4,5)6/h26H,7-25H2,1-6H3/p+1.
What are the key properties of 2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 553.74 g/mol, XLogP of 6.39, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10347585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).