2-acetyloxyethyl-dimethyl-prop-2-ynylazanium

C9H16NO2+ — CID 546954

IUPAC2-acetyloxyethyl-dimethyl-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CCOC(C)=O
InChIInChI=1S/C9H16NO2/c1-5-6-10(3,4)7-8-12-9(2)11/h1H,6-8H2,2-4H3/q+1
InChIKeyXCCFTJSKJOYWII-UHFFFAOYSA-N
MW170.23 g/mol
LogP0.26
Rot. Bonds4

About 2-acetyloxyethyl-dimethyl-prop-2-ynylazanium

2-acetyloxyethyl-dimethyl-prop-2-ynylazanium (PubChem CID 546954) has the molecular formula C9H16NO2+ and a molecular weight of 170.23 g/mol. Its IUPAC name is 2-acetyloxyethyl-dimethyl-prop-2-ynylazanium.

Molecular Properties

Compound Name2-acetyloxyethyl-dimethyl-prop-2-ynylazanium
PubChem CID546954
Molecular FormulaC9H16NO2+
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name2-acetyloxyethyl-dimethyl-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CCOC(C)=O
InChIInChI=1S/C9H16NO2/c1-5-6-10(3,4)7-8-12-9(2)11/h1H,6-8H2,2-4H3/q+1
InChIKeyXCCFTJSKJOYWII-UHFFFAOYSA-N
XLogP0.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide
CID 54611939
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
CID 158732412
CID 158732412
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890
2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride
CID 91621430
2-acetyloxyethyl-(formamidomethyl)-dimethylazanium
CID 142642957
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium
CID 146668938
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
CID 174726495
CID 174726495

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-dimethyl-prop-2-ynylazanium?
The IUPAC name of 2-acetyloxyethyl-dimethyl-prop-2-ynylazanium (CID 546954) is 2-acetyloxyethyl-dimethyl-prop-2-ynylazanium.
What is the SMILES notation for 2-acetyloxyethyl-dimethyl-prop-2-ynylazanium?
The canonical SMILES for 2-acetyloxyethyl-dimethyl-prop-2-ynylazanium is C#CC[N+](C)(C)CCOC(C)=O.
What is the InChIKey of 2-acetyloxyethyl-dimethyl-prop-2-ynylazanium?
The InChIKey is XCCFTJSKJOYWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO2/c1-5-6-10(3,4)7-8-12-9(2)11/h1H,6-8H2,2-4H3/q+1.
What are the key properties of 2-acetyloxyethyl-dimethyl-prop-2-ynylazanium?
2-acetyloxyethyl-dimethyl-prop-2-ynylazanium has a molecular weight of 170.23 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-dimethyl-prop-2-ynylazanium is sourced from PubChem (CID 546954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).