(4-formylphenoxy)methyl-trimethylazanium

C11H16NO2+ — CID 102084836

IUPAC(4-formylphenoxy)methyl-trimethylazanium
SMILESC[N+](C)(C)COc1ccc(C=O)cc1
InChIInChI=1S/C11H16NO2/c1-12(2,3)9-14-11-6-4-10(8-13)5-7-11/h4-8H,9H2,1-3H3/q+1
InChIKeyZRTMPLHRNCAXIH-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.54
Rot. Bonds4

About (4-formylphenoxy)methyl-trimethylazanium

(4-formylphenoxy)methyl-trimethylazanium (PubChem CID 102084836) has the molecular formula C11H16NO2+ and a molecular weight of 194.25 g/mol. Its IUPAC name is (4-formylphenoxy)methyl-trimethylazanium.

Molecular Properties

Compound Name(4-formylphenoxy)methyl-trimethylazanium
PubChem CID102084836
Molecular FormulaC11H16NO2+
Molecular Weight194.25 g/mol
Exact Mass194.12
IUPAC Name(4-formylphenoxy)methyl-trimethylazanium
SMILESC[N+](C)(C)COc1ccc(C=O)cc1
InChIInChI=1S/C11H16NO2/c1-12(2,3)9-14-11-6-4-10(8-13)5-7-11/h4-8H,9H2,1-3H3/q+1
InChIKeyZRTMPLHRNCAXIH-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
ethane;4-(2-methylpropoxy)benzaldehyde
CID 143325995
4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde
CID 2219741
4-(2-phosphanylethoxy)benzaldehyde
CID 143962429
4-(2-fluoroethoxy)benzaldehyde
CID 15058649
4-icosoxybenzaldehyde
CID 23127488
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
4-(4-ethoxy-N-methylanilino)benzaldehyde
CID 12657169
4-(2,2,3-trimethylbutoxy)benzaldehyde
CID 166913587
dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium
CID 101471102
4-[(3-methyloxiran-2-yl)methoxy]benzaldehyde
CID 102230361

Frequently Asked Questions

What is the IUPAC name of (4-formylphenoxy)methyl-trimethylazanium?
The IUPAC name of (4-formylphenoxy)methyl-trimethylazanium (CID 102084836) is (4-formylphenoxy)methyl-trimethylazanium.
What is the SMILES notation for (4-formylphenoxy)methyl-trimethylazanium?
The canonical SMILES for (4-formylphenoxy)methyl-trimethylazanium is C[N+](C)(C)COc1ccc(C=O)cc1.
What is the InChIKey of (4-formylphenoxy)methyl-trimethylazanium?
The InChIKey is ZRTMPLHRNCAXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO2/c1-12(2,3)9-14-11-6-4-10(8-13)5-7-11/h4-8H,9H2,1-3H3/q+1.
What are the key properties of (4-formylphenoxy)methyl-trimethylazanium?
(4-formylphenoxy)methyl-trimethylazanium has a molecular weight of 194.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenoxy)methyl-trimethylazanium is sourced from PubChem (CID 102084836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).