(2-acetyloxy-1-carboxyethyl)-trimethylazanium

C8H16NO4+ — CID 154824518

IUPAC(2-acetyloxy-1-carboxyethyl)-trimethylazanium
SMILESCC(=O)OCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H15NO4/c1-6(10)13-5-7(8(11)12)9(2,3)4/h7H,5H2,1-4H3/p+1
InChIKeyZLTLVAQZFDROFU-UHFFFAOYSA-O
MW190.22 g/mol
LogP-0.29
Rot. Bonds4

About (2-acetyloxy-1-carboxyethyl)-trimethylazanium

(2-acetyloxy-1-carboxyethyl)-trimethylazanium (PubChem CID 154824518) has the molecular formula C8H16NO4+ and a molecular weight of 190.22 g/mol. Its IUPAC name is (2-acetyloxy-1-carboxyethyl)-trimethylazanium.

Molecular Properties

Compound Name(2-acetyloxy-1-carboxyethyl)-trimethylazanium
PubChem CID154824518
Molecular FormulaC8H16NO4+
Molecular Weight190.22 g/mol
Exact Mass190.11
IUPAC Name(2-acetyloxy-1-carboxyethyl)-trimethylazanium
SMILESCC(=O)OCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H15NO4/c1-6(10)13-5-7(8(11)12)9(2,3)4/h7H,5H2,1-4H3/p+1
InChIKeyZLTLVAQZFDROFU-UHFFFAOYSA-O
XLogP-0.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.29
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-acetyloxy-1-carboxyethyl)-trimethylazanium?
The IUPAC name of (2-acetyloxy-1-carboxyethyl)-trimethylazanium (CID 154824518) is (2-acetyloxy-1-carboxyethyl)-trimethylazanium.
What is the SMILES notation for (2-acetyloxy-1-carboxyethyl)-trimethylazanium?
The canonical SMILES for (2-acetyloxy-1-carboxyethyl)-trimethylazanium is CC(=O)OCC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of (2-acetyloxy-1-carboxyethyl)-trimethylazanium?
The InChIKey is ZLTLVAQZFDROFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO4/c1-6(10)13-5-7(8(11)12)9(2,3)4/h7H,5H2,1-4H3/p+1.
What are the key properties of (2-acetyloxy-1-carboxyethyl)-trimethylazanium?
(2-acetyloxy-1-carboxyethyl)-trimethylazanium has a molecular weight of 190.22 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-1-carboxyethyl)-trimethylazanium is sourced from PubChem (CID 154824518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).