[1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium

C11H26N2O2+2 — CID 87688018

IUPAC[1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium
SMILESCC(=O)OC(CC[N+](C)(C)C)[N+](C)(C)C
InChIInChI=1S/C11H26N2O2/c1-10(14)15-11(13(5,6)7)8-9-12(2,3)4/h11H,8-9H2,1-7H3/q+2
InChIKeyZGXGJFKEORWPSP-UHFFFAOYSA-N
MW218.34 g/mol
LogP0.68
Rot. Bonds5

About [1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium

[1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium (PubChem CID 87688018) has the molecular formula C11H26N2O2+2 and a molecular weight of 218.34 g/mol. Its IUPAC name is [1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium
PubChem CID87688018
Molecular FormulaC11H26N2O2+2
Molecular Weight218.34 g/mol
Exact Mass218.20
IUPAC Name[1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium
SMILESCC(=O)OC(CC[N+](C)(C)C)[N+](C)(C)C
InChIInChI=1S/C11H26N2O2/c1-10(14)15-11(13(5,6)7)8-9-12(2,3)4/h11H,8-9H2,1-7H3/q+2
InChIKeyZGXGJFKEORWPSP-UHFFFAOYSA-N
XLogP0.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

(3-acetyloxy-3-carboxypropyl)-trimethylazanium
CID 174238274
2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium
CID 2009
[3-hydroxy-1-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium
CID 23178940
2-acetyloxypropyl(tripropyl)azanium
CID 24833508
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
2,2-diacetyloxyethyl-(2-hydroxyethyl)-dimethylazanium
CID 174981768
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890
CID 158732412
CID 158732412
4-hydroxypentan-2-yl acetate;methane
CID 161366769

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium?
The IUPAC name of [1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium (CID 87688018) is [1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium.
What is the SMILES notation for [1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium?
The canonical SMILES for [1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium is CC(=O)OC(CC[N+](C)(C)C)[N+](C)(C)C.
What is the InChIKey of [1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium?
The InChIKey is ZGXGJFKEORWPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2O2/c1-10(14)15-11(13(5,6)7)8-9-12(2,3)4/h11H,8-9H2,1-7H3/q+2.
What are the key properties of [1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium?
[1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium has a molecular weight of 218.34 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium is sourced from PubChem (CID 87688018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).