(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium

C19H32NO+ — CID 2300295

IUPAC(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
SMILESCc1ccc(OCCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c(C)c1
InChIInChI=1S/C19H31NO/c1-15-7-8-19(18(4)12-15)21-10-6-5-9-20-13-16(2)11-17(3)14-20/h7-8,12,16-17H,5-6,9-11,13-14H2,1-4H3/p+1/t16-,17-/m1/s1
InChIKeyUIOZNEORVGOKOX-IAGOWNOFSA-O
MW290.47 g/mol
LogP3.02
Rot. Bonds6

About (3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium

(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium (PubChem CID 2300295) has the molecular formula C19H32NO+ and a molecular weight of 290.47 g/mol. Its IUPAC name is (3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
PubChem CID2300295
Molecular FormulaC19H32NO+
Molecular Weight290.47 g/mol
Exact Mass290.25
IUPAC Name(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
SMILESCc1ccc(OCCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c(C)c1
InChIInChI=1S/C19H31NO/c1-15-7-8-19(18(4)12-15)21-10-6-5-9-20-13-16(2)11-17(3)14-20/h7-8,12,16-17H,5-6,9-11,13-14H2,1-4H3/p+1/t16-,17-/m1/s1
InChIKeyUIOZNEORVGOKOX-IAGOWNOFSA-O
XLogP3.02
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium
CID 2182858
(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7058695
(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181612
1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride
CID 44655913
(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
CID 7410808
(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
CID 2181267
(3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium
CID 2184740
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium
CID 7412941
(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2297151
1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone
CID 7380047
(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 (3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium?
The IUPAC name of (3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium (CID 2300295) is (3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium.
What is the SMILES notation for (3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium?
The canonical SMILES for (3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium is Cc1ccc(OCCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c(C)c1.
What is the InChIKey of (3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium?
The InChIKey is UIOZNEORVGOKOX-IAGOWNOFSA-O. The full InChI is InChI=1S/C19H31NO/c1-15-7-8-19(18(4)12-15)21-10-6-5-9-20-13-16(2)11-17(3)14-20/h7-8,12,16-17H,5-6,9-11,13-14H2,1-4H3/p+1/t16-,17-/m1/s1.
What are the key properties of (3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium?
(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium has a molecular weight of 290.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium is sourced from PubChem (CID 2300295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).