2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium

C26H56NO4+ — CID 88645401

IUPAC2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(C)(O)OCCOCC[N+](C)(C)C
InChIInChI=1S/C26H56NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-25-26(2,28)31-24-23-29-22-20-27(3,4)5/h28H,6-25H2,1-5H3/q+1
InChIKeyPBVWMXBSKBUNMX-UHFFFAOYSA-N
MW446.74 g/mol
LogP5.93
Rot. Bonds24

About 2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium

2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium (PubChem CID 88645401) has the molecular formula C26H56NO4+ and a molecular weight of 446.74 g/mol. Its IUPAC name is 2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium
PubChem CID88645401
Molecular FormulaC26H56NO4+
Molecular Weight446.74 g/mol
Exact Mass446.42
IUPAC Name2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(C)(O)OCCOCC[N+](C)(C)C
InChIInChI=1S/C26H56NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-25-26(2,28)31-24-23-29-22-20-27(3,4)5/h28H,6-25H2,1-5H3/q+1
InChIKeyPBVWMXBSKBUNMX-UHFFFAOYSA-N
XLogP5.93
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.74
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium
CID 88644660
trimethyl(2-octoxyethyl)azanium bromide
CID 158985306
phosphorous acid;trimethyl(2-octadecoxyethyl)azanium
CID 174575298
2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
CID 10580825
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]hexane
CID 164583744
(2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10301763
trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride
CID 88644934
1-[2-(2,2-dimethylpropoxy)ethoxy]hexadecane
CID 175012315
prop-1-ene;trimethyl(2-pentoxyethyl)azanium;chloride
CID 174834513
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
1-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 151767279
1-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]octane
CID 86197097

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium (CID 88645401) is 2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(C)(O)OCCOCC[N+](C)(C)C.
What is the InChIKey of 2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium?
The InChIKey is PBVWMXBSKBUNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-25-26(2,28)31-24-23-29-22-20-27(3,4)5/h28H,6-25H2,1-5H3/q+1.
What are the key properties of 2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium?
2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium has a molecular weight of 446.74 g/mol, XLogP of 5.93, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 88645401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).