2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium

C20H28NO+ — CID 4245314

IUPAC2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCOC1Cc2cccc3cccc1c23
InChIInChI=1S/C20H28NO/c1-4-21(5-2,6-3)13-14-22-19-15-17-11-7-9-16-10-8-12-18(19)20(16)17/h7-12,19H,4-6,13-15H2,1-3H3/q+1
InChIKeyXHUAMMWOJVLFAA-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.33
Rot. Bonds7

About 2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium

2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium (PubChem CID 4245314) has the molecular formula C20H28NO+ and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium.

Molecular Properties

Compound Name2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium
PubChem CID4245314
Molecular FormulaC20H28NO+
Molecular Weight298.45 g/mol
Exact Mass298.22
IUPAC Name2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCOC1Cc2cccc3cccc1c23
InChIInChI=1S/C20H28NO/c1-4-21(5-2,6-3)13-14-22-19-15-17-11-7-9-16-10-8-12-18(19)20(16)17/h7-12,19H,4-6,13-15H2,1-3H3/q+1
InChIKeyXHUAMMWOJVLFAA-UHFFFAOYSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-hydroperoxy-1,2-dihydroacenaphthylene
CID 129383948
[(1S)-1,2-dihydroacenaphthylen-1-yl] acetate
CID 7018923
1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate
CID 59476774
S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate
CID 89342159
[(1R)-1,2-dihydroacenaphthylen-1-yl]methanamine
CID 92976167
7-hexoxybicyclo[4.2.0]octa-1,3,5-triene
CID 122208722
(1R)-1,2-dihydroacenaphthylen-1-amine;hydrochloride
CID 67331166
1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene
CID 175400053
11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene
CID 87844442
11-azatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene
CID 57063162
2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene
CID 174655587
triethyl(2-naphthalen-2-yloxyethyl)azanium bromide
CID 12889861

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium?
The IUPAC name of 2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium (CID 4245314) is 2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium.
What is the SMILES notation for 2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium?
The canonical SMILES for 2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium is CC[N+](CC)(CC)CCOC1Cc2cccc3cccc1c23.
What is the InChIKey of 2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium?
The InChIKey is XHUAMMWOJVLFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO/c1-4-21(5-2,6-3)13-14-22-19-15-17-11-7-9-16-10-8-12-18(19)20(16)17/h7-12,19H,4-6,13-15H2,1-3H3/q+1.
What are the key properties of 2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium?
2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium has a molecular weight of 298.45 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroacenaphthylen-1-yloxy)ethyl-triethylazanium is sourced from PubChem (CID 4245314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).