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

C19H32NO+ — CID 2181743

IUPAC(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium
SMILESCc1cc(OCCC[NH+]2CCC[C@H](C)C2)cc(C(C)C)c1
InChIInChI=1S/C19H31NO/c1-15(2)18-11-17(4)12-19(13-18)21-10-6-9-20-8-5-7-16(3)14-20/h11-13,15-16H,5-10,14H2,1-4H3/p+1/t16-/m0/s1
InChIKeyPRZJLXLGGDAOLW-INIZCTEOSA-O
MW290.47 g/mol
LogP3.20
Rot. Bonds6

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

(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium (PubChem CID 2181743) has the molecular formula C19H32NO+ and a molecular weight of 290.47 g/mol. Its IUPAC name is (3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium.

Molecular Properties

Compound Name(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium
PubChem CID2181743
Molecular FormulaC19H32NO+
Molecular Weight290.47 g/mol
Exact Mass290.25
IUPAC Name(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium
SMILESCc1cc(OCCC[NH+]2CCC[C@H](C)C2)cc(C(C)C)c1
InChIInChI=1S/C19H31NO/c1-15(2)18-11-17(4)12-19(13-18)21-10-6-9-20-8-5-7-16(3)14-20/h11-13,15-16H,5-10,14H2,1-4H3/p+1/t16-/m0/s1
InChIKeyPRZJLXLGGDAOLW-INIZCTEOSA-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'}

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Related Compounds

(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2297151
(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
CID 2181267
4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379337
(3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium
CID 2183526
1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7394871
1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2246495
1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2296803
(3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine
CID 2181514
2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]piperidine
CID 803139
(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2184510
(2S,6R)-2,6-dimethyl-4-[4-(3-methyl-5-propan-2-ylphenoxy)butyl]morpholine
CID 2181705

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium?
The IUPAC name of (3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium (CID 2181743) is (3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium.
What is the SMILES notation for (3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium?
The canonical SMILES for (3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium is Cc1cc(OCCC[NH+]2CCC[C@H](C)C2)cc(C(C)C)c1.
What is the InChIKey of (3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium?
The InChIKey is PRZJLXLGGDAOLW-INIZCTEOSA-O. The full InChI is InChI=1S/C19H31NO/c1-15(2)18-11-17(4)12-19(13-18)21-10-6-9-20-8-5-7-16(3)14-20/h11-13,15-16H,5-10,14H2,1-4H3/p+1/t16-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium?
(3S)-3-methyl-1-[3-(3-methyl-5-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-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium is sourced from PubChem (CID 2181743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).