3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde

C16H24NO3+ — CID 2200637

IUPAC3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde
SMILESCOc1cccc(C=O)c1OCCC[NH+]1CCCCC1
InChIInChI=1S/C16H23NO3/c1-19-15-8-5-7-14(13-18)16(15)20-12-6-11-17-9-3-2-4-10-17/h5,7-8,13H,2-4,6,9-12H2,1H3/p+1
InChIKeyKVLICRGBHHHQBZ-UHFFFAOYSA-O
MW278.37 g/mol
LogP1.35
Rot. Bonds7

About 3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde

3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde (PubChem CID 2200637) has the molecular formula C16H24NO3+ and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde.

Molecular Properties

Compound Name3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde
PubChem CID2200637
Molecular FormulaC16H24NO3+
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde
SMILESCOc1cccc(C=O)c1OCCC[NH+]1CCCCC1
InChIInChI=1S/C16H23NO3/c1-19-15-8-5-7-14(13-18)16(15)20-12-6-11-17-9-3-2-4-10-17/h5,7-8,13H,2-4,6,9-12H2,1H3/p+1
InChIKeyKVLICRGBHHHQBZ-UHFFFAOYSA-O
XLogP1.35
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium
CID 2262417
3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde
CID 7394819
2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde
CID 7380103
2-(2-fluoroethoxy)-3-methoxybenzaldehyde
CID 80693762
2-(cyclohexylmethoxy)-3-methoxybenzaldehyde
CID 43471351
diethyl-[3-(2-formyl-6-methoxyphenoxy)propyl]azanium
CID 2200049
2-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 132649982
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991877
3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081
2-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20985626
2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
2-[2-(4-ethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 22683414

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde?
The IUPAC name of 3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde (CID 2200637) is 3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde.
What is the SMILES notation for 3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde?
The canonical SMILES for 3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde is COc1cccc(C=O)c1OCCC[NH+]1CCCCC1.
What is the InChIKey of 3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde?
The InChIKey is KVLICRGBHHHQBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO3/c1-19-15-8-5-7-14(13-18)16(15)20-12-6-11-17-9-3-2-4-10-17/h5,7-8,13H,2-4,6,9-12H2,1H3/p+1.
What are the key properties of 3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde?
3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde has a molecular weight of 278.37 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde is sourced from PubChem (CID 2200637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).