2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde

C16H24NO2+ — CID 7379355

IUPAC2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
SMILESC[C@H]1CCC[NH+](CCCOc2ccccc2C=O)C1
InChIInChI=1S/C16H23NO2/c1-14-6-4-9-17(12-14)10-5-11-19-16-8-3-2-7-15(16)13-18/h2-3,7-8,13-14H,4-6,9-12H2,1H3/p+1/t14-/m0/s1
InChIKeyNFZNCLYYQZNOCZ-AWEZNQCLSA-O
MW262.37 g/mol
LogP1.58
Rot. Bonds6

About 2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde

2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde (PubChem CID 7379355) has the molecular formula C16H24NO2+ and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde.

Molecular Properties

Compound Name2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
PubChem CID7379355
Molecular FormulaC16H24NO2+
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
SMILESC[C@H]1CCC[NH+](CCCOc2ccccc2C=O)C1
InChIInChI=1S/C16H23NO2/c1-14-6-4-9-17(12-14)10-5-11-19-16-8-3-2-7-15(16)13-18/h2-3,7-8,13-14H,4-6,9-12H2,1H3/p+1/t14-/m0/s1
InChIKeyNFZNCLYYQZNOCZ-AWEZNQCLSA-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-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde
CID 7394819
4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379337
1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone
CID 7379412
2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7394484
(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
CID 2181267
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2182374
1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7394871
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde
CID 7379356
(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2297151
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde
CID 2200637

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde?
The IUPAC name of 2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde (CID 7379355) is 2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde.
What is the SMILES notation for 2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde?
The canonical SMILES for 2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde is C[C@H]1CCC[NH+](CCCOc2ccccc2C=O)C1.
What is the InChIKey of 2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde?
The InChIKey is NFZNCLYYQZNOCZ-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H23NO2/c1-14-6-4-9-17(12-14)10-5-11-19-16-8-3-2-7-15(16)13-18/h2-3,7-8,13-14H,4-6,9-12H2,1H3/p+1/t14-/m0/s1.
What are the key properties of 2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde?
2-[3-[(3S)-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 2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde is sourced from PubChem (CID 7379355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).