(3-methoxy-3-oxopropyl)-trimethylazanium perchlorate

C7H16ClNO6 — CID 27988

IUPAC(3-methoxy-3-oxopropyl)-trimethylazanium perchlorate
SMILESCOC(=O)CC[N+](C)(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C7H16NO2.ClHO4/c1-8(2,3)6-5-7(9)10-4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyBUDCQHPWPHLPBK-UHFFFAOYSA-M
MW245.66 g/mol
LogP-4.50
Rot. Bonds3

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

(3-methoxy-3-oxopropyl)-trimethylazanium perchlorate (PubChem CID 27988) has the molecular formula C7H16ClNO6 and a molecular weight of 245.66 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl)-trimethylazanium perchlorate.

Molecular Properties

Compound Name(3-methoxy-3-oxopropyl)-trimethylazanium perchlorate
PubChem CID27988
Molecular FormulaC7H16ClNO6
Molecular Weight245.66 g/mol
Exact Mass245.07
IUPAC Name(3-methoxy-3-oxopropyl)-trimethylazanium perchlorate
SMILESCOC(=O)CC[N+](C)(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C7H16NO2.ClHO4/c1-8(2,3)6-5-7(9)10-4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyBUDCQHPWPHLPBK-UHFFFAOYSA-M
XLogP-4.50
TPSA118.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 5-4.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
Methyl 3-(diethylamino)propanoate
CID 219165
Methyl 3-(dimethylamino)-2-methylpropionate
CID 112023
N,N-Di-(beta-carboethoxyethyl)methylamine
CID 228362
Methyl 3-[(3-methoxy-3-oxopropyl)(methyl)amino]propanoate hydrochloride
CID 2909454
Methyl N-(3-methoxy-3-oxopropyl)-N-methyl-beta-alaninate
CID 66925
(3-Methoxy-2-methyl-3-oxopropyl)-trimethylazanium
CID 4092
(3-Ethoxy-3-oxopropyl)-trimethylazanium chloride
CID 49862510
3-Methoxy-N,N,N-trimethyl-3-oxopropan-1-aminium iodide
CID 29405
3-Methoxy-N,N,N-trimethyl-3-oxopropan-1-aminium bromide
CID 84330

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxopropyl)-trimethylazanium perchlorate?
The IUPAC name of (3-methoxy-3-oxopropyl)-trimethylazanium perchlorate (CID 27988) is (3-methoxy-3-oxopropyl)-trimethylazanium perchlorate.
What is the SMILES notation for (3-methoxy-3-oxopropyl)-trimethylazanium perchlorate?
The canonical SMILES for (3-methoxy-3-oxopropyl)-trimethylazanium perchlorate is COC(=O)CC[N+](C)(C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (3-methoxy-3-oxopropyl)-trimethylazanium perchlorate?
The InChIKey is BUDCQHPWPHLPBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO2.ClHO4/c1-8(2,3)6-5-7(9)10-4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (3-methoxy-3-oxopropyl)-trimethylazanium perchlorate?
(3-methoxy-3-oxopropyl)-trimethylazanium perchlorate has a molecular weight of 245.66 g/mol, XLogP of -4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxopropyl)-trimethylazanium perchlorate is sourced from PubChem (CID 27988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).