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

C8H19N2O2+ — CID 13393122

IUPAC(2-amino-4-methoxy-4-oxobutyl)-trimethylazanium
SMILESCOC(=O)CC(N)C[N+](C)(C)C
InChIInChI=1S/C8H19N2O2/c1-10(2,3)6-7(9)5-8(11)12-4/h7H,5-6,9H2,1-4H3/q+1
InChIKeyAMHZITUWTQCCKW-UHFFFAOYSA-N
MW175.25 g/mol
LogP-0.42
Rot. Bonds4

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

(2-amino-4-methoxy-4-oxobutyl)-trimethylazanium (PubChem CID 13393122) has the molecular formula C8H19N2O2+ and a molecular weight of 175.25 g/mol. Its IUPAC name is (2-amino-4-methoxy-4-oxobutyl)-trimethylazanium.

Molecular Properties

Compound Name(2-amino-4-methoxy-4-oxobutyl)-trimethylazanium
PubChem CID13393122
Molecular FormulaC8H19N2O2+
Molecular Weight175.25 g/mol
Exact Mass175.14
IUPAC Name(2-amino-4-methoxy-4-oxobutyl)-trimethylazanium
SMILESCOC(=O)CC(N)C[N+](C)(C)C
InChIInChI=1S/C8H19N2O2/c1-10(2,3)6-7(9)5-8(11)12-4/h7H,5-6,9H2,1-4H3/q+1
InChIKeyAMHZITUWTQCCKW-UHFFFAOYSA-N
XLogP-0.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.42
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-methoxy-4-oxobutyl)-trimethylazanium?
The IUPAC name of (2-amino-4-methoxy-4-oxobutyl)-trimethylazanium (CID 13393122) is (2-amino-4-methoxy-4-oxobutyl)-trimethylazanium.
What is the SMILES notation for (2-amino-4-methoxy-4-oxobutyl)-trimethylazanium?
The canonical SMILES for (2-amino-4-methoxy-4-oxobutyl)-trimethylazanium is COC(=O)CC(N)C[N+](C)(C)C.
What is the InChIKey of (2-amino-4-methoxy-4-oxobutyl)-trimethylazanium?
The InChIKey is AMHZITUWTQCCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N2O2/c1-10(2,3)6-7(9)5-8(11)12-4/h7H,5-6,9H2,1-4H3/q+1.
What are the key properties of (2-amino-4-methoxy-4-oxobutyl)-trimethylazanium?
(2-amino-4-methoxy-4-oxobutyl)-trimethylazanium has a molecular weight of 175.25 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methoxy-4-oxobutyl)-trimethylazanium is sourced from PubChem (CID 13393122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).