4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde

C16H24NO2+ — CID 7379337

IUPAC4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
SMILESC[C@@H]1CCC[NH+](CCCOc2ccc(C=O)cc2)C1
InChIInChI=1S/C16H23NO2/c1-14-4-2-9-17(12-14)10-3-11-19-16-7-5-15(13-18)6-8-16/h5-8,13-14H,2-4,9-12H2,1H3/p+1/t14-/m1/s1
InChIKeyHMFBUSMMRGDVNG-CQSZACIVSA-O
MW262.37 g/mol
LogP1.58
Rot. Bonds6

About 4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde

4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde (PubChem CID 7379337) has the molecular formula C16H24NO2+ and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
PubChem CID7379337
Molecular FormulaC16H24NO2+
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
SMILESC[C@@H]1CCC[NH+](CCCOc2ccc(C=O)cc2)C1
InChIInChI=1S/C16H23NO2/c1-14-4-2-9-17(12-14)10-3-11-19-16-7-5-15(13-18)6-8-16/h5-8,13-14H,2-4,9-12H2,1H3/p+1/t14-/m1/s1
InChIKeyHMFBUSMMRGDVNG-CQSZACIVSA-O
XLogP1.58
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7394871
2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2181743
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
CID 2181267
(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2184510
3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde
CID 7394819
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
(3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium
CID 2183526
4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7379881

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde?
The IUPAC name of 4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde (CID 7379337) is 4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde.
What is the SMILES notation for 4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde?
The canonical SMILES for 4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde is C[C@@H]1CCC[NH+](CCCOc2ccc(C=O)cc2)C1.
What is the InChIKey of 4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde?
The InChIKey is HMFBUSMMRGDVNG-CQSZACIVSA-O. The full InChI is InChI=1S/C16H23NO2/c1-14-4-2-9-17(12-14)10-3-11-19-16-7-5-15(13-18)6-8-16/h5-8,13-14H,2-4,9-12H2,1H3/p+1/t14-/m1/s1.
What are the key properties of 4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde?
4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde has a molecular weight of 262.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde is sourced from PubChem (CID 7379337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).