[2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium

C9H21N2O2+ — CID 163952660

IUPAC[2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium
SMILESCNC(=O)CC(C[N+](C)(C)C)OC
InChIInChI=1S/C9H20N2O2/c1-10-9(12)6-8(13-5)7-11(2,3)4/h8H,6-7H2,1-5H3/p+1
InChIKeyVOGHTSUUJLGLMG-UHFFFAOYSA-O
MW189.28 g/mol
LogP-0.16
Rot. Bonds5

About [2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium

[2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium (PubChem CID 163952660) has the molecular formula C9H21N2O2+ and a molecular weight of 189.28 g/mol. Its IUPAC name is [2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium
PubChem CID163952660
Molecular FormulaC9H21N2O2+
Molecular Weight189.28 g/mol
Exact Mass189.16
IUPAC Name[2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium
SMILESCNC(=O)CC(C[N+](C)(C)C)OC
InChIInChI=1S/C9H20N2O2/c1-10-9(12)6-8(13-5)7-11(2,3)4/h8H,6-7H2,1-5H3/p+1
InChIKeyVOGHTSUUJLGLMG-UHFFFAOYSA-O
XLogP-0.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium?
The IUPAC name of [2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium (CID 163952660) is [2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium is CNC(=O)CC(C[N+](C)(C)C)OC.
What is the InChIKey of [2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium?
The InChIKey is VOGHTSUUJLGLMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H20N2O2/c1-10-9(12)6-8(13-5)7-11(2,3)4/h8H,6-7H2,1-5H3/p+1.
What are the key properties of [2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium?
[2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium has a molecular weight of 189.28 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(methylamino)-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 163952660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).