2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium

C21H44NO4+ — CID 87254511

IUPAC2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium
SMILESCCCCCCOCC(C[N+](C)(C)CCOC(C)=O)OCCCCCC
InChIInChI=1S/C21H44NO4/c1-6-8-10-12-15-24-19-21(26-16-13-11-9-7-2)18-22(4,5)14-17-25-20(3)23/h21H,6-19H2,1-5H3/q+1
InChIKeyVRWQKRBBUVVYGY-UHFFFAOYSA-N
MW374.59 g/mol
LogP4.19
Rot. Bonds18

About 2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium

2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium (PubChem CID 87254511) has the molecular formula C21H44NO4+ and a molecular weight of 374.59 g/mol. Its IUPAC name is 2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium.

Molecular Properties

Compound Name2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium
PubChem CID87254511
Molecular FormulaC21H44NO4+
Molecular Weight374.59 g/mol
Exact Mass374.33
IUPAC Name2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium
SMILESCCCCCCOCC(C[N+](C)(C)CCOC(C)=O)OCCCCCC
InChIInChI=1S/C21H44NO4/c1-6-8-10-12-15-24-19-21(26-16-13-11-9-7-2)18-22(4,5)14-17-25-20(3)23/h21H,6-19H2,1-5H3/q+1
InChIKeyVRWQKRBBUVVYGY-UHFFFAOYSA-N
XLogP4.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 54.19
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

3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
CID 23432881
3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
CID 22501671
2-aminoethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 73158232
2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 87298690
2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
CID 24898475
2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium
CID 142827904
(3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 88693106
2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
CID 71811919
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
CID 24898691
2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 85043126

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium?
The IUPAC name of 2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium (CID 87254511) is 2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium.
What is the SMILES notation for 2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium?
The canonical SMILES for 2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium is CCCCCCOCC(C[N+](C)(C)CCOC(C)=O)OCCCCCC.
What is the InChIKey of 2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium?
The InChIKey is VRWQKRBBUVVYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44NO4/c1-6-8-10-12-15-24-19-21(26-16-13-11-9-7-2)18-22(4,5)14-17-25-20(3)23/h21H,6-19H2,1-5H3/q+1.
What are the key properties of 2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium?
2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium has a molecular weight of 374.59 g/mol, XLogP of 4.19, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium is sourced from PubChem (CID 87254511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).