(3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium

C21H28NO+ — CID 7410857

IUPAC(3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium
SMILESC[C@H]1C[C@H](C)C[NH+](CCOc2ccccc2-c2ccccc2)C1
InChIInChI=1S/C21H27NO/c1-17-14-18(2)16-22(15-17)12-13-23-21-11-7-6-10-20(21)19-8-4-3-5-9-19/h3-11,17-18H,12-16H2,1-2H3/p+1/t17-,18-/m0/s1
InChIKeyPIIJMQPDMDUIKD-ROUUACIJSA-O
MW310.46 g/mol
LogP3.29
Rot. Bonds5

About (3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium

(3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium (PubChem CID 7410857) has the molecular formula C21H28NO+ and a molecular weight of 310.46 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium
PubChem CID7410857
Molecular FormulaC21H28NO+
Molecular Weight310.46 g/mol
Exact Mass310.22
IUPAC Name(3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium
SMILESC[C@H]1C[C@H](C)C[NH+](CCOc2ccccc2-c2ccccc2)C1
InChIInChI=1S/C21H27NO/c1-17-14-18(2)16-22(15-17)12-13-23-21-11-7-6-10-20(21)19-8-4-3-5-9-19/h3-11,17-18H,12-16H2,1-2H3/p+1/t17-,18-/m0/s1
InChIKeyPIIJMQPDMDUIKD-ROUUACIJSA-O
XLogP3.29
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,6S)-2,6-dimethyl-4-[2-(2-phenylphenoxy)ethyl]morpholin-4-ium
CID 7411249
(3S,5S)-3,5-dimethyl-1-(2-naphthalen-1-yloxyethyl)piperidin-1-ium
CID 7377440
1-[2-(2-phenylphenoxy)ethyl]piperazine-1,4-diium
CID 7442998
(2R,6S)-2,6-dimethyl-4-[4-(2-phenylphenoxy)butyl]morpholin-4-ium
CID 7413622
1-benzyl-4-[2-(2-phenylphenoxy)ethyl]piperazine-1,4-diium
CID 7375832
(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
2-(2-phenylphenoxy)ethanamine;hydrochloride
CID 2876913
(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7410909
(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
CID 7410808
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium
CID 7285533
(3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7413183

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium?
The IUPAC name of (3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium (CID 7410857) is (3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium?
The canonical SMILES for (3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium is C[C@H]1C[C@H](C)C[NH+](CCOc2ccccc2-c2ccccc2)C1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium?
The InChIKey is PIIJMQPDMDUIKD-ROUUACIJSA-O. The full InChI is InChI=1S/C21H27NO/c1-17-14-18(2)16-22(15-17)12-13-23-21-11-7-6-10-20(21)19-8-4-3-5-9-19/h3-11,17-18H,12-16H2,1-2H3/p+1/t17-,18-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium?
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium has a molecular weight of 310.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium is sourced from PubChem (CID 7410857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).