2-acetyloxyethyl-(formamidomethyl)-dimethylazanium

C8H17N2O3+ — CID 142642957

IUPAC2-acetyloxyethyl-(formamidomethyl)-dimethylazanium
SMILESCC(=O)OCC[N+](C)(C)CNC=O
InChIInChI=1S/C8H16N2O3/c1-8(12)13-5-4-10(2,3)6-9-7-11/h7H,4-6H2,1-3H3/p+1
InChIKeyCDAYKANQCSFLIV-UHFFFAOYSA-O
MW189.23 g/mol
LogP-0.67
Rot. Bonds6

About 2-acetyloxyethyl-(formamidomethyl)-dimethylazanium

2-acetyloxyethyl-(formamidomethyl)-dimethylazanium (PubChem CID 142642957) has the molecular formula C8H17N2O3+ and a molecular weight of 189.23 g/mol. Its IUPAC name is 2-acetyloxyethyl-(formamidomethyl)-dimethylazanium.

Molecular Properties

Compound Name2-acetyloxyethyl-(formamidomethyl)-dimethylazanium
PubChem CID142642957
Molecular FormulaC8H17N2O3+
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Name2-acetyloxyethyl-(formamidomethyl)-dimethylazanium
SMILESCC(=O)OCC[N+](C)(C)CNC=O
InChIInChI=1S/C8H16N2O3/c1-8(12)13-5-4-10(2,3)6-9-7-11/h7H,4-6H2,1-3H3/p+1
InChIKeyCDAYKANQCSFLIV-UHFFFAOYSA-O
XLogP-0.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide
CID 54611939
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
2-acetyloxyethyl-dimethyl-prop-2-ynylazanium
CID 546954
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890
CID 158732412
CID 158732412
2-acetyloxyethyl-dimethyl-(3-triethylsilylpropyl)azanium iodide
CID 3069369
2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride
CID 91621430
2-acetyloxyethyl(triethyl)azanium bromide
CID 24833373
2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium
CID 87254511

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-(formamidomethyl)-dimethylazanium?
The IUPAC name of 2-acetyloxyethyl-(formamidomethyl)-dimethylazanium (CID 142642957) is 2-acetyloxyethyl-(formamidomethyl)-dimethylazanium.
What is the SMILES notation for 2-acetyloxyethyl-(formamidomethyl)-dimethylazanium?
The canonical SMILES for 2-acetyloxyethyl-(formamidomethyl)-dimethylazanium is CC(=O)OCC[N+](C)(C)CNC=O.
What is the InChIKey of 2-acetyloxyethyl-(formamidomethyl)-dimethylazanium?
The InChIKey is CDAYKANQCSFLIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N2O3/c1-8(12)13-5-4-10(2,3)6-9-7-11/h7H,4-6H2,1-3H3/p+1.
What are the key properties of 2-acetyloxyethyl-(formamidomethyl)-dimethylazanium?
2-acetyloxyethyl-(formamidomethyl)-dimethylazanium has a molecular weight of 189.23 g/mol, XLogP of -0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-(formamidomethyl)-dimethylazanium is sourced from PubChem (CID 142642957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).