(2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium

C9H21N2O2+ — CID 13393124

IUPAC(2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium
SMILESCCOC(=O)CC(N)C[N+](C)(C)C
InChIInChI=1S/C9H21N2O2/c1-5-13-9(12)6-8(10)7-11(2,3)4/h8H,5-7,10H2,1-4H3/q+1
InChIKeyFUDRUHSYXBJWQC-UHFFFAOYSA-N
MW189.28 g/mol
LogP-0.03
Rot. Bonds5

About (2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium

(2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium (PubChem CID 13393124) has the molecular formula C9H21N2O2+ and a molecular weight of 189.28 g/mol. Its IUPAC name is (2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium.

Molecular Properties

Compound Name(2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium
PubChem CID13393124
Molecular FormulaC9H21N2O2+
Molecular Weight189.28 g/mol
Exact Mass189.16
IUPAC Name(2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium
SMILESCCOC(=O)CC(N)C[N+](C)(C)C
InChIInChI=1S/C9H21N2O2/c1-5-13-9(12)6-8(10)7-11(2,3)4/h8H,5-7,10H2,1-4H3/q+1
InChIKeyFUDRUHSYXBJWQC-UHFFFAOYSA-N
XLogP-0.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-amino-4-ethoxy-4-oxobutyl)-trimethylazanium?
The IUPAC name of (2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium (CID 13393124) is (2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium.
What is the SMILES notation for (2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium?
The canonical SMILES for (2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium is CCOC(=O)CC(N)C[N+](C)(C)C.
What is the InChIKey of (2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium?
The InChIKey is FUDRUHSYXBJWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2O2/c1-5-13-9(12)6-8(10)7-11(2,3)4/h8H,5-7,10H2,1-4H3/q+1.
What are the key properties of (2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium?
(2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium has a molecular weight of 189.28 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-ethoxy-4-oxobutyl)-trimethylazanium is sourced from PubChem (CID 13393124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).