diacetyl-ethoxycarbonyl-ethylazanium

C9H16NO4+ — CID 87303338

IUPACdiacetyl-ethoxycarbonyl-ethylazanium
SMILESCCOC(=O)[N+](CC)(C(C)=O)C(C)=O
InChIInChI=1S/C9H16NO4/c1-5-10(7(3)11,8(4)12)9(13)14-6-2/h5-6H2,1-4H3/q+1
InChIKeyRYTDZPGNOZSZGG-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.07
Rot. Bonds2

About diacetyl-ethoxycarbonyl-ethylazanium

diacetyl-ethoxycarbonyl-ethylazanium (PubChem CID 87303338) has the molecular formula C9H16NO4+ and a molecular weight of 202.23 g/mol. Its IUPAC name is diacetyl-ethoxycarbonyl-ethylazanium.

Molecular Properties

Compound Namediacetyl-ethoxycarbonyl-ethylazanium
PubChem CID87303338
Molecular FormulaC9H16NO4+
Molecular Weight202.23 g/mol
Exact Mass202.11
IUPAC Namediacetyl-ethoxycarbonyl-ethylazanium
SMILESCCOC(=O)[N+](CC)(C(C)=O)C(C)=O
InChIInChI=1S/C9H16NO4/c1-5-10(7(3)11,8(4)12)9(13)14-6-2/h5-6H2,1-4H3/q+1
InChIKeyRYTDZPGNOZSZGG-UHFFFAOYSA-N
XLogP1.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diacetyl-ethoxycarbonyl-ethylazanium?
The IUPAC name of diacetyl-ethoxycarbonyl-ethylazanium (CID 87303338) is diacetyl-ethoxycarbonyl-ethylazanium.
What is the SMILES notation for diacetyl-ethoxycarbonyl-ethylazanium?
The canonical SMILES for diacetyl-ethoxycarbonyl-ethylazanium is CCOC(=O)[N+](CC)(C(C)=O)C(C)=O.
What is the InChIKey of diacetyl-ethoxycarbonyl-ethylazanium?
The InChIKey is RYTDZPGNOZSZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO4/c1-5-10(7(3)11,8(4)12)9(13)14-6-2/h5-6H2,1-4H3/q+1.
What are the key properties of diacetyl-ethoxycarbonyl-ethylazanium?
diacetyl-ethoxycarbonyl-ethylazanium has a molecular weight of 202.23 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diacetyl-ethoxycarbonyl-ethylazanium is sourced from PubChem (CID 87303338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).