2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C27H59N3O6P+ — CID 23313162

IUPAC2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(CN(C)C(=O)NC)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H58N3O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-34-25-26(24-29(3)27(31)28-2)36-37(32,33)35-23-21-30(4,5)6/h26H,7-25H2,1-6H3,(H-,28,31,32,33)/p+1
InChIKeyMFVAMHPFJPIWKX-UHFFFAOYSA-O
MW552.76 g/mol
LogP5.96
Rot. Bonds25

About 2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 23313162) has the molecular formula C27H59N3O6P+ and a molecular weight of 552.76 g/mol. Its IUPAC name is 2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID23313162
Molecular FormulaC27H59N3O6P+
Molecular Weight552.76 g/mol
Exact Mass552.41
IUPAC Name2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(CN(C)C(=O)NC)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H58N3O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-34-25-26(24-29(3)27(31)28-2)36-37(32,33)35-23-21-30(4,5)6/h26H,7-25H2,1-6H3,(H-,28,31,32,33)/p+1
InChIKeyMFVAMHPFJPIWKX-UHFFFAOYSA-O
XLogP5.96
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 55.96
H-Bond Donors ≤ 52
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

[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313161
2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313191
2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170
2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313148
2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 19897857
[1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313186
2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10347585
2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 14233284
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313030

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 23313162) is 2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(CN(C)C(=O)NC)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MFVAMHPFJPIWKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H58N3O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-34-25-26(24-29(3)27(31)28-2)36-37(32,33)35-23-21-30(4,5)6/h26H,7-25H2,1-6H3,(H-,28,31,32,33)/p+1.
What are the key properties of 2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 552.76 g/mol, XLogP of 5.96, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 23313162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).