2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium

C9H18NO4+ — CID 123974119

IUPAC2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(=O)OCCOC(C)=O
InChIInChI=1S/C9H18NO4/c1-5-10(3,4)9(12)14-7-6-13-8(2)11/h5-7H2,1-4H3/q+1
InChIKeyKICFGUCVMDMDAT-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.78
Rot. Bonds4

About 2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium

2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium (PubChem CID 123974119) has the molecular formula C9H18NO4+ and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium
PubChem CID123974119
Molecular FormulaC9H18NO4+
Molecular Weight204.25 g/mol
Exact Mass204.12
IUPAC Name2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(=O)OCCOC(C)=O
InChIInChI=1S/C9H18NO4/c1-5-10(3,4)9(12)14-7-6-13-8(2)11/h5-7H2,1-4H3/q+1
InChIKeyKICFGUCVMDMDAT-UHFFFAOYSA-N
XLogP0.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.78
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

2-acetyloxyethyl acetate;hexane
CID 137406148
acetic acid;2-acetyloxyethyl acetate;azane
CID 18969564
bis(2-acetyloxyethyl acetate);amino acetate
CID 87902922
2-acetyloxyethyl(triethyl)azanium bromide
CID 24833373
2-acetyloxyethyl acetate;silyl acetate
CID 173024816
CID 158105337
CID 158105337
propyl acetate;hydrate
CID 122690555
propan-1-ol;propyl acetate;hydrate
CID 158673261
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-hydroxyethyl acetate;2-methoxyethyl acetate
CID 159506787
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 91699049
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium?
The IUPAC name of 2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium (CID 123974119) is 2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium.
What is the SMILES notation for 2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium?
The canonical SMILES for 2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium is CC[N+](C)(C)C(=O)OCCOC(C)=O.
What is the InChIKey of 2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium?
The InChIKey is KICFGUCVMDMDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO4/c1-5-10(3,4)9(12)14-7-6-13-8(2)11/h5-7H2,1-4H3/q+1.
What are the key properties of 2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium?
2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium has a molecular weight of 204.25 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium is sourced from PubChem (CID 123974119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).