4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium

C20H34NO2+ — CID 2269853

IUPAC4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium
SMILESCc1ccc(C(C)C)cc1OCCOCC[NH+]1CCC(C)CC1
InChIInChI=1S/C20H33NO2/c1-16(2)19-6-5-18(4)20(15-19)23-14-13-22-12-11-21-9-7-17(3)8-10-21/h5-6,15-17H,7-14H2,1-4H3/p+1
InChIKeyYGEMUYHMWQTURI-UHFFFAOYSA-O
MW320.50 g/mol
LogP2.83
Rot. Bonds8

About 4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium

4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium (PubChem CID 2269853) has the molecular formula C20H34NO2+ and a molecular weight of 320.50 g/mol. Its IUPAC name is 4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium.

Molecular Properties

Compound Name4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium
PubChem CID2269853
Molecular FormulaC20H34NO2+
Molecular Weight320.50 g/mol
Exact Mass320.26
IUPAC Name4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium
SMILESCc1ccc(C(C)C)cc1OCCOCC[NH+]1CCC(C)CC1
InChIInChI=1S/C20H33NO2/c1-16(2)19-6-5-18(4)20(15-19)23-14-13-22-12-11-21-9-7-17(3)8-10-21/h5-6,15-17H,7-14H2,1-4H3/p+1
InChIKeyYGEMUYHMWQTURI-UHFFFAOYSA-O
XLogP2.83
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methoxypropoxy)ethoxy]-1-methyl-4-propan-2-ylbenzene
CID 103184405
2-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-1-methyl-4-propan-2-ylbenzene
CID 2283913
2-(2-methoxyethoxy)-1-methyl-4-propan-2-ylbenzene
CID 112722468
N'-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2276634
1-methyl-4-propan-2-yl-2-propoxybenzene
CID 78907679
N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]butan-1-amine
CID 2276631
1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381409
N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)ethanamine
CID 61035897
2-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-dioxane
CID 66474354
2-[2-(2-methoxyphenoxy)ethoxy]-1-methyl-4-propan-2-ylbenzene
CID 2283991
2-(cyclobutylmethoxy)-1-methyl-4-propan-2-ylbenzene
CID 81004753
N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid
CID 2922848

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium?
The IUPAC name of 4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium (CID 2269853) is 4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium.
What is the SMILES notation for 4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium?
The canonical SMILES for 4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium is Cc1ccc(C(C)C)cc1OCCOCC[NH+]1CCC(C)CC1.
What is the InChIKey of 4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium?
The InChIKey is YGEMUYHMWQTURI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H33NO2/c1-16(2)19-6-5-18(4)20(15-19)23-14-13-22-12-11-21-9-7-17(3)8-10-21/h5-6,15-17H,7-14H2,1-4H3/p+1.
What are the key properties of 4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium?
4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium has a molecular weight of 320.50 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium is sourced from PubChem (CID 2269853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).