(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium

C20H34NO3+ — CID 2183281

IUPAC(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium
SMILESCCCOc1ccc(OCCOCC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C20H33NO3/c1-4-10-23-19-5-7-20(8-6-19)24-13-12-22-11-9-21-15-17(2)14-18(3)16-21/h5-8,17-18H,4,9-16H2,1-3H3/p+1/t17-,18-/m1/s1
InChIKeyHPPAFXHZWSOYJV-QZTJIDSGSA-O
MW336.50 g/mol
LogP2.43
Rot. Bonds10

About (3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium

(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium (PubChem CID 2183281) has the molecular formula C20H34NO3+ and a molecular weight of 336.50 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium
PubChem CID2183281
Molecular FormulaC20H34NO3+
Molecular Weight336.50 g/mol
Exact Mass336.25
IUPAC Name(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium
SMILESCCCOc1ccc(OCCOCC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C20H33NO3/c1-4-10-23-19-5-7-20(8-6-19)24-13-12-22-11-9-21-15-17(2)14-18(3)16-21/h5-8,17-18H,4,9-16H2,1-3H3/p+1/t17-,18-/m1/s1
InChIKeyHPPAFXHZWSOYJV-QZTJIDSGSA-O
XLogP2.43
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7410909
(3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium
CID 7411201
2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7394484
1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride
CID 44655913
(2R,6R)-4-[2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 7412459
4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394525
4-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394522
(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2184510
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium
CID 7285533
(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
CID 7410808
1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone
CID 7380047
(3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium
CID 2183575

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium?
The IUPAC name of (3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium (CID 2183281) is (3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium.
What is the SMILES notation for (3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium?
The canonical SMILES for (3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium is CCCOc1ccc(OCCOCC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1.
What is the InChIKey of (3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium?
The InChIKey is HPPAFXHZWSOYJV-QZTJIDSGSA-O. The full InChI is InChI=1S/C20H33NO3/c1-4-10-23-19-5-7-20(8-6-19)24-13-12-22-11-9-21-15-17(2)14-18(3)16-21/h5-8,17-18H,4,9-16H2,1-3H3/p+1/t17-,18-/m1/s1.
What are the key properties of (3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium?
(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium has a molecular weight of 336.50 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium is sourced from PubChem (CID 2183281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).