[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C27H58N3O6P — CID 23313161

IUPAC[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
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)
InChIKeyMFVAMHPFJPIWKX-UHFFFAOYSA-N
MW551.75 g/mol
LogP5.33
Rot. Bonds25

About [1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 23313161) has the molecular formula C27H58N3O6P and a molecular weight of 551.75 g/mol. Its IUPAC name is [1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID23313161
Molecular FormulaC27H58N3O6P
Molecular Weight551.75 g/mol
Exact Mass551.41
IUPAC Name[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
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)
InChIKeyMFVAMHPFJPIWKX-UHFFFAOYSA-N
XLogP5.33
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 55.33
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-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313162
[1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313186
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
[(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 71684644
2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313191
[1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313145
[1-icosoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313107
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
[1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate
CID 23313223

Frequently Asked Questions

What is the IUPAC name of [1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 23313161) is [1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCOCC(CN(C)C(=O)NC)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MFVAMHPFJPIWKX-UHFFFAOYSA-N. 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).
What are the key properties of [1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 551.75 g/mol, XLogP of 5.33, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 23313161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).