1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium

C17H30N2O2+2 — CID 2269433

IUPAC1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
SMILESCc1cccc(C)c1OCCOCC[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C17H28N2O2/c1-15-5-4-6-16(2)17(15)21-14-13-20-12-11-19-9-7-18(3)8-10-19/h4-6H,7-14H2,1-3H3/p+2
InChIKeyQYAUCRUEQHQVCX-UHFFFAOYSA-P
MW294.44 g/mol
LogP-0.89
Rot. Bonds7

About 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium

1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium (PubChem CID 2269433) has the molecular formula C17H30N2O2+2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
PubChem CID2269433
Molecular FormulaC17H30N2O2+2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
SMILESCc1cccc(C)c1OCCOCC[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C17H28N2O2/c1-15-5-4-6-16(2)17(15)21-14-13-20-12-11-19-9-7-18(3)8-10-19/h4-6H,7-14H2,1-3H3/p+2
InChIKeyQYAUCRUEQHQVCX-UHFFFAOYSA-P
XLogP-0.89
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
CID 2296483
1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
CID 2245875
1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2269834
1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2581089
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2270055
[2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]phenyl]methanol
CID 7380493
2-[2-(2-methoxyethoxy)ethoxy]-1,3-dimethylbenzene
CID 83057558
2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile
CID 7380430
1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
CID 2183757
1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2582699
N-[2-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 134464806
5-[2-(2,6-dimethylphenoxy)ethoxy]pentan-1-amine
CID 82353657

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium (CID 2269433) is 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium is Cc1cccc(C)c1OCCOCC[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium?
The InChIKey is QYAUCRUEQHQVCX-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H28N2O2/c1-15-5-4-6-16(2)17(15)21-14-13-20-12-11-19-9-7-18(3)8-10-19/h4-6H,7-14H2,1-3H3/p+2.
What are the key properties of 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium?
1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium has a molecular weight of 294.44 g/mol, XLogP of -0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 2269433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).