1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium

C19H34N2O2+2 — CID 2296803

IUPAC1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium
SMILESCc1cc(OCCOCC[NH+]2CC[NH+](C)CC2)cc(C(C)C)c1
InChIInChI=1S/C19H32N2O2/c1-16(2)18-13-17(3)14-19(15-18)23-12-11-22-10-9-21-7-5-20(4)6-8-21/h13-16H,5-12H2,1-4H3/p+2
InChIKeyWHTNWXCLOHQIBX-UHFFFAOYSA-P
MW322.49 g/mol
LogP-0.07
Rot. Bonds8

About 1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium

1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium (PubChem CID 2296803) has the molecular formula C19H34N2O2+2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium
PubChem CID2296803
Molecular FormulaC19H34N2O2+2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Name1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium
SMILESCc1cc(OCCOCC[NH+]2CC[NH+](C)CC2)cc(C(C)C)c1
InChIInChI=1S/C19H32N2O2/c1-16(2)18-13-17(3)14-19(15-18)23-12-11-22-10-9-21-7-5-20(4)6-8-21/h13-16H,5-12H2,1-4H3/p+2
InChIKeyWHTNWXCLOHQIBX-UHFFFAOYSA-P
XLogP-0.07
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 5-0.07
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-(4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2270055
1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2581089
1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
CID 2183757
N-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine
CID 2581106
1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2269433
(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2181743
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-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
CID 2922247
(3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine
CID 2181514
1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2582699
1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2246495

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium?
The IUPAC name of 1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium (CID 2296803) is 1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium is Cc1cc(OCCOCC[NH+]2CC[NH+](C)CC2)cc(C(C)C)c1.
What is the InChIKey of 1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium?
The InChIKey is WHTNWXCLOHQIBX-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H32N2O2/c1-16(2)18-13-17(3)14-19(15-18)23-12-11-22-10-9-21-7-5-20(4)6-8-21/h13-16H,5-12H2,1-4H3/p+2.
What are the key properties of 1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium?
1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium has a molecular weight of 322.49 g/mol, XLogP of -0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium is sourced from PubChem (CID 2296803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).