(3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium

C21H30NO2+ — CID 7411201

IUPAC(3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium
SMILESC[C@@H]1C[C@@H](C)C[NH+](CCOCCOc2cccc3ccccc23)C1
InChIInChI=1S/C21H29NO2/c1-17-14-18(2)16-22(15-17)10-11-23-12-13-24-21-9-5-7-19-6-3-4-8-20(19)21/h3-9,17-18H,10-16H2,1-2H3/p+1/t17-,18-/m1/s1
InChIKeyWRHRLSUFTVSSCS-QZTJIDSGSA-O
MW328.48 g/mol
LogP2.80
Rot. Bonds7

About (3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium

(3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium (PubChem CID 7411201) has the molecular formula C21H30NO2+ and a molecular weight of 328.48 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium
PubChem CID7411201
Molecular FormulaC21H30NO2+
Molecular Weight328.48 g/mol
Exact Mass328.23
IUPAC Name(3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium
SMILESC[C@@H]1C[C@@H](C)C[NH+](CCOCCOc2cccc3ccccc23)C1
InChIInChI=1S/C21H29NO2/c1-17-14-18(2)16-22(15-17)10-11-23-12-13-24-21-9-5-7-19-6-3-4-8-20(19)21/h3-9,17-18H,10-16H2,1-2H3/p+1/t17-,18-/m1/s1
InChIKeyWRHRLSUFTVSSCS-QZTJIDSGSA-O
XLogP2.80
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.80
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

(3S,5S)-3,5-dimethyl-1-(2-naphthalen-1-yloxyethyl)piperidin-1-ium
CID 7377440
2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7394484
(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2183281
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium
CID 7410857
1-[2-(3-methoxypropoxy)ethoxy]naphthalene
CID 103184395
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium
CID 7285533
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2182374
2-[2-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 122611590
N-methyl-2-(2-naphthalen-1-yloxyethoxy)ethanamine
CID 82085820
2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
1-[2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy]naphthalene
CID 2283150
(3R,5S)-3,5-dimethyl-1-(6-naphthalen-1-yloxyhexyl)piperidine
CID 7377531

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium?
The IUPAC name of (3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium (CID 7411201) is (3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium.
What is the SMILES notation for (3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium?
The canonical SMILES for (3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium is C[C@@H]1C[C@@H](C)C[NH+](CCOCCOc2cccc3ccccc23)C1.
What is the InChIKey of (3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium?
The InChIKey is WRHRLSUFTVSSCS-QZTJIDSGSA-O. The full InChI is InChI=1S/C21H29NO2/c1-17-14-18(2)16-22(15-17)10-11-23-12-13-24-21-9-5-7-19-6-3-4-8-20(19)21/h3-9,17-18H,10-16H2,1-2H3/p+1/t17-,18-/m1/s1.
What are the key properties of (3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium?
(3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium has a molecular weight of 328.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium is sourced from PubChem (CID 7411201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).