2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium

C10H20NO2+ — CID 544216

IUPAC2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium
SMILESCC(=O)OCC[N+](C)(C)CC1CC1
InChIInChI=1S/C10H20NO2/c1-9(12)13-7-6-11(2,3)8-10-4-5-10/h10H,4-8H2,1-3H3/q+1
InChIKeyYJTYRCJXTZBDEX-UHFFFAOYSA-N
MW186.27 g/mol
LogP1.04
Rot. Bonds5

About 2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium

2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium (PubChem CID 544216) has the molecular formula C10H20NO2+ and a molecular weight of 186.27 g/mol. Its IUPAC name is 2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium.

Molecular Properties

Compound Name2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium
PubChem CID544216
Molecular FormulaC10H20NO2+
Molecular Weight186.27 g/mol
Exact Mass186.15
IUPAC Name2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium
SMILESCC(=O)OCC[N+](C)(C)CC1CC1
InChIInChI=1S/C10H20NO2/c1-9(12)13-7-6-11(2,3)8-10-4-5-10/h10H,4-8H2,1-3H3/q+1
InChIKeyYJTYRCJXTZBDEX-UHFFFAOYSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium?
The IUPAC name of 2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium (CID 544216) is 2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium.
What is the SMILES notation for 2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium?
The canonical SMILES for 2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium is CC(=O)OCC[N+](C)(C)CC1CC1.
What is the InChIKey of 2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium?
The InChIKey is YJTYRCJXTZBDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO2/c1-9(12)13-7-6-11(2,3)8-10-4-5-10/h10H,4-8H2,1-3H3/q+1.
What are the key properties of 2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium?
2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium has a molecular weight of 186.27 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-(cyclopropylmethyl)-dimethylazanium is sourced from PubChem (CID 544216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).