(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium

C19H32NO+ — CID 2297151

IUPAC(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium
SMILESCc1ccc(C(C)C)c(OCCC[NH+]2CCC[C@H](C)C2)c1
InChIInChI=1S/C19H31NO/c1-15(2)18-9-8-16(3)13-19(18)21-12-6-11-20-10-5-7-17(4)14-20/h8-9,13,15,17H,5-7,10-12,14H2,1-4H3/p+1/t17-/m0/s1
InChIKeyXYZHVPDNJGYOKL-KRWDZBQOSA-O
MW290.47 g/mol
LogP3.20
Rot. Bonds6

About (3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium

(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium (PubChem CID 2297151) has the molecular formula C19H32NO+ and a molecular weight of 290.47 g/mol. Its IUPAC name is (3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium.

Molecular Properties

Compound Name(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium
PubChem CID2297151
Molecular FormulaC19H32NO+
Molecular Weight290.47 g/mol
Exact Mass290.25
IUPAC Name(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium
SMILESCc1ccc(C(C)C)c(OCCC[NH+]2CCC[C@H](C)C2)c1
InChIInChI=1S/C19H31NO/c1-15(2)18-9-8-16(3)13-19(18)21-12-6-11-20-10-5-7-17(4)14-20/h8-9,13,15,17H,5-7,10-12,14H2,1-4H3/p+1/t17-/m0/s1
InChIKeyXYZHVPDNJGYOKL-KRWDZBQOSA-O
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium with MolForge

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Related Compounds

(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
CID 2181267
(3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium
CID 7410666
(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2181743
(3R)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidine
CID 2297150
2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2195526
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
CID 2300295
3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
CID 8016493
1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
CID 2194847
1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602
1-[3-(2-chloro-5-methylphenoxy)propyl]piperidin-1-ium
CID 2261807
4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379337

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium?
The IUPAC name of (3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium (CID 2297151) is (3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium.
What is the SMILES notation for (3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium?
The canonical SMILES for (3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium is Cc1ccc(C(C)C)c(OCCC[NH+]2CCC[C@H](C)C2)c1.
What is the InChIKey of (3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium?
The InChIKey is XYZHVPDNJGYOKL-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H31NO/c1-15(2)18-9-8-16(3)13-19(18)21-12-6-11-20-10-5-7-17(4)14-20/h8-9,13,15,17H,5-7,10-12,14H2,1-4H3/p+1/t17-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium?
(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium has a molecular weight of 290.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium is sourced from PubChem (CID 2297151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).