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

C29H60NO5+ — CID 88644660

IUPAC2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(C)(OCCOCC[N+](C)(C)C)OCC(C)=O
InChIInChI=1S/C29H60NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33-27-29(3,35-26-28(2)31)34-25-24-32-23-21-30(4,5)6/h7-27H2,1-6H3/q+1
InChIKeyITORYTHIAGQFNX-UHFFFAOYSA-N
MW502.80 g/mol
LogP6.55
Rot. Bonds27

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

2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium (PubChem CID 88644660) has the molecular formula C29H60NO5+ and a molecular weight of 502.80 g/mol. Its IUPAC name is 2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium
PubChem CID88644660
Molecular FormulaC29H60NO5+
Molecular Weight502.80 g/mol
Exact Mass502.45
IUPAC Name2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(C)(OCCOCC[N+](C)(C)C)OCC(C)=O
InChIInChI=1S/C29H60NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33-27-29(3,35-26-28(2)31)34-25-24-32-23-21-30(4,5)6/h7-27H2,1-6H3/q+1
InChIKeyITORYTHIAGQFNX-UHFFFAOYSA-N
XLogP6.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium
CID 88645401
trimethyl(2-octoxyethyl)azanium bromide
CID 158985306
phosphorous acid;trimethyl(2-octadecoxyethyl)azanium
CID 174575298
1-hexadecoxypropan-2-one
CID 15701879
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
CID 10580825
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
4-nonoxybutan-2-one
CID 175477614
2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
CID 177398326
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]hexane
CID 164583744
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 5237040
gold;tris(N-methyl-2-[2-[2-[2-[2-(11-methylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetamide);tris(1-methylsulfanylpentane);tris(trimethyl-[2-[2-[2-[2-(11-methylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethyl]azanium)
CID 159471525

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium (CID 88644660) is 2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(C)(OCCOCC[N+](C)(C)C)OCC(C)=O.
What is the InChIKey of 2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium?
The InChIKey is ITORYTHIAGQFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33-27-29(3,35-26-28(2)31)34-25-24-32-23-21-30(4,5)6/h7-27H2,1-6H3/q+1.
What are the key properties of 2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium?
2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium has a molecular weight of 502.80 g/mol, XLogP of 6.55, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-hexadecoxy-2-(2-oxopropoxy)propan-2-yl]oxyethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 88644660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).