(3-methoxy-3-oxopropyl)-trimethylazanium

C7H16NO2+ — CID 27989

IUPAC(3-methoxy-3-oxopropyl)-trimethylazanium
SMILESCOC(=O)CC[N+](C)(C)C
InChIInChI=1S/C7H16NO2/c1-8(2,3)6-5-7(9)10-4/h5-6H2,1-4H3/q+1
InChIKeyFHHONAJFFKMUQV-UHFFFAOYSA-N
MW146.21 g/mol
LogP0.26
Rot. Bonds3

About (3-methoxy-3-oxopropyl)-trimethylazanium

(3-methoxy-3-oxopropyl)-trimethylazanium (PubChem CID 27989) has the molecular formula C7H16NO2+ and a molecular weight of 146.21 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-methoxy-3-oxopropyl)-trimethylazanium
PubChem CID27989
Molecular FormulaC7H16NO2+
Molecular Weight146.21 g/mol
Exact Mass146.12
IUPAC Name(3-methoxy-3-oxopropyl)-trimethylazanium
SMILESCOC(=O)CC[N+](C)(C)C
InChIInChI=1S/C7H16NO2/c1-8(2,3)6-5-7(9)10-4/h5-6H2,1-4H3/q+1
InChIKeyFHHONAJFFKMUQV-UHFFFAOYSA-N
XLogP0.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

beta-Alanine, N,N-dimethyl-, ethyl ester
CID 88372
beta-Alanine betaine
CID 441440
beta-Alanine, N,N-dimethyl-, methyl ester
CID 199226
Ethyl 3-(diethylamino)propionate
CID 79649
3-(Dimethylamino)propyl acetate
CID 547119
Methyl 3-(diethylamino)propanoate
CID 219165
Methyl 3-(dimethylamino)-2-methylpropionate
CID 112023
Ethyl 3-(dipropylamino)propanoate
CID 98749
N,N-Di-(beta-carboethoxyethyl)methylamine
CID 228362
Methyl 3-[(3-methoxy-3-oxopropyl)(methyl)amino]propanoate hydrochloride
CID 2909454
3-[Methyl-(trimethylazaniumyl)amino]propanoate
CID 86276167
Methyl 3-(1-aziridinyl)propionate
CID 14087

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxopropyl)-trimethylazanium?
The IUPAC name of (3-methoxy-3-oxopropyl)-trimethylazanium (CID 27989) is (3-methoxy-3-oxopropyl)-trimethylazanium.
What is the SMILES notation for (3-methoxy-3-oxopropyl)-trimethylazanium?
The canonical SMILES for (3-methoxy-3-oxopropyl)-trimethylazanium is COC(=O)CC[N+](C)(C)C.
What is the InChIKey of (3-methoxy-3-oxopropyl)-trimethylazanium?
The InChIKey is FHHONAJFFKMUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO2/c1-8(2,3)6-5-7(9)10-4/h5-6H2,1-4H3/q+1.
What are the key properties of (3-methoxy-3-oxopropyl)-trimethylazanium?
(3-methoxy-3-oxopropyl)-trimethylazanium has a molecular weight of 146.21 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxopropyl)-trimethylazanium is sourced from PubChem (CID 27989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).