2-(3-methylphenoxy)ethyl-trioctylazanium

C33H62NO+ — CID 21333684

IUPAC2-(3-methylphenoxy)ethyl-trioctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCOc1cccc(C)c1
InChIInChI=1S/C33H62NO/c1-5-8-11-14-17-20-26-34(27-21-18-15-12-9-6-2,28-22-19-16-13-10-7-3)29-30-35-33-25-23-24-32(4)31-33/h23-25,31H,5-22,26-30H2,1-4H3/q+1
InChIKeyAHGAGEODUQALDL-UHFFFAOYSA-N
MW488.87 g/mol
LogP10.27
Rot. Bonds25

About 2-(3-methylphenoxy)ethyl-trioctylazanium

2-(3-methylphenoxy)ethyl-trioctylazanium (PubChem CID 21333684) has the molecular formula C33H62NO+ and a molecular weight of 488.87 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl-trioctylazanium.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl-trioctylazanium
PubChem CID21333684
Molecular FormulaC33H62NO+
Molecular Weight488.87 g/mol
Exact Mass488.48
IUPAC Name2-(3-methylphenoxy)ethyl-trioctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCOc1cccc(C)c1
InChIInChI=1S/C33H62NO/c1-5-8-11-14-17-20-26-34(27-21-18-15-12-9-6-2,28-22-19-16-13-10-7-3)29-30-35-33-25-23-24-32(4)31-33/h23-25,31H,5-22,26-30H2,1-4H3/q+1
InChIKeyAHGAGEODUQALDL-UHFFFAOYSA-N
XLogP10.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.87
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)ethyl-tri(nonyl)azanium
CID 21333683
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
N-[3-(3-methylphenoxy)propyl]hexan-1-amine
CID 82097595
1-methyl-3-[(Z)-undec-4-enoxy]benzene
CID 143691460
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
1,3-dihexadecoxybenzene
CID 12686834
N-butyl-6-(3-methylphenoxy)hexan-1-amine
CID 2249508
cyanomethyl-diethyl-[2-(3-methylphenoxy)ethyl]azanium
CID 21333855

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl-trioctylazanium?
The IUPAC name of 2-(3-methylphenoxy)ethyl-trioctylazanium (CID 21333684) is 2-(3-methylphenoxy)ethyl-trioctylazanium.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl-trioctylazanium?
The canonical SMILES for 2-(3-methylphenoxy)ethyl-trioctylazanium is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCOc1cccc(C)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl-trioctylazanium?
The InChIKey is AHGAGEODUQALDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62NO/c1-5-8-11-14-17-20-26-34(27-21-18-15-12-9-6-2,28-22-19-16-13-10-7-3)29-30-35-33-25-23-24-32(4)31-33/h23-25,31H,5-22,26-30H2,1-4H3/q+1.
What are the key properties of 2-(3-methylphenoxy)ethyl-trioctylazanium?
2-(3-methylphenoxy)ethyl-trioctylazanium has a molecular weight of 488.87 g/mol, XLogP of 10.27, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl-trioctylazanium is sourced from PubChem (CID 21333684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).