[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium

C36H74NO4+ — CID 10303799

IUPAC[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCOCC(COC(=O)C[N+](C)(C)C)OCCCCCCCCCCCCCC
InChIInChI=1S/C36H74NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-39-33-35(34-41-36(38)32-37(3,4)5)40-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3/q+1
InChIKeyAXPQOEFVPIGEMM-UHFFFAOYSA-N
MW584.99 g/mol
LogP10.04
Rot. Bonds33

About [2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium

[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium (PubChem CID 10303799) has the molecular formula C36H74NO4+ and a molecular weight of 584.99 g/mol. Its IUPAC name is [2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium
PubChem CID10303799
Molecular FormulaC36H74NO4+
Molecular Weight584.99 g/mol
Exact Mass584.56
IUPAC Name[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCOCC(COC(=O)C[N+](C)(C)C)OCCCCCCCCCCCCCC
InChIInChI=1S/C36H74NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-39-33-35(34-41-36(38)32-37(3,4)5)40-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3/q+1
InChIKeyAXPQOEFVPIGEMM-UHFFFAOYSA-N
XLogP10.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.99
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-, chloride (1:1)
CID 3036596
2,3-Di(tetradecoxy)propyl 2-(dimethylamino)acetate
CID 10303410
2-(Hexadecyloxy)-N,N,N-trimethyl-2-oxoethan-1-aminium bromide
CID 44400444
1-O-docosyl-2-O-acetylglycero-3-phosphocholine
CID 130885
dodecyl-N,N-dimethylaminoacetate
CID 129378
Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-
CID 3036597
Ethanaminium, 2-(hexadecyloxy)-N,N,N-trimethyl-2-oxo-, chloride
CID 11326397
Sbb056687
CID 10427927
Prodeconium
CID 3083818
Ethanaminium, 2-(hexadecyloxy)-N,N,N-trimethyl-2-oxo-
CID 4419200
Octadecyl 2-(trimethylamino)acetate, chloride
CID 12573191
Di(1-octadecyloxycarbonylmethyl)dimethylammonium chloride
CID 129854653

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium (CID 10303799) is [2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium is CCCCCCCCCCCCCCOCC(COC(=O)C[N+](C)(C)C)OCCCCCCCCCCCCCC.
What is the InChIKey of [2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium?
The InChIKey is AXPQOEFVPIGEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-39-33-35(34-41-36(38)32-37(3,4)5)40-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3/q+1.
What are the key properties of [2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium?
[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium has a molecular weight of 584.99 g/mol, XLogP of 10.04, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 10303799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).