[6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium

C29H58NO3+ — CID 23039667

IUPAC[6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium
SMILESC=C(COCCCCCCCCCCCCCCCC)COC(=O)CCCCC[N+](C)(C)C
InChIInChI=1S/C29H58NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32-26-28(2)27-33-29(31)23-20-19-21-24-30(3,4)5/h2,6-27H2,1,3-5H3/q+1
InChIKeyJELOAXDEWYXKAW-UHFFFAOYSA-N
MW468.79 g/mol
LogP7.85
Rot. Bonds25

About [6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium

[6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium (PubChem CID 23039667) has the molecular formula C29H58NO3+ and a molecular weight of 468.79 g/mol. Its IUPAC name is [6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium
PubChem CID23039667
Molecular FormulaC29H58NO3+
Molecular Weight468.79 g/mol
Exact Mass468.44
IUPAC Name[6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium
SMILESC=C(COCCCCCCCCCCCCCCCC)COC(=O)CCCCC[N+](C)(C)C
InChIInChI=1S/C29H58NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32-26-28(2)27-33-29(31)23-20-19-21-24-30(3,4)5/h2,6-27H2,1,3-5H3/q+1
InChIKeyJELOAXDEWYXKAW-UHFFFAOYSA-N
XLogP7.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.79
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium
CID 23039604
4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide
CID 23039588
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
2-methylprop-2-enyl octadecanoate
CID 21312845
(6-ethoxy-6-oxohexyl)-trimethylazanium
CID 134828177
bis(hexoxymethyl) octanedioate
CID 174461943
2-decanoyloxyethyl-dimethyl-(nonoxymethyl)azanium
CID 11430502
2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium
CID 11340545
trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
CID 58233659

Frequently Asked Questions

What is the IUPAC name of [6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium?
The IUPAC name of [6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium (CID 23039667) is [6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium.
What is the SMILES notation for [6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium?
The canonical SMILES for [6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium is C=C(COCCCCCCCCCCCCCCCC)COC(=O)CCCCC[N+](C)(C)C.
What is the InChIKey of [6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium?
The InChIKey is JELOAXDEWYXKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32-26-28(2)27-33-29(31)23-20-19-21-24-30(3,4)5/h2,6-27H2,1,3-5H3/q+1.
What are the key properties of [6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium?
[6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium has a molecular weight of 468.79 g/mol, XLogP of 7.85, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 23039667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).