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

C17H26NO3+ — CID 7380178

IUPAC2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
SMILESC[C@H]1CCC[NH+](CCOCCOc2ccccc2C=O)C1
InChIInChI=1S/C17H25NO3/c1-15-5-4-8-18(13-15)9-10-20-11-12-21-17-7-3-2-6-16(17)14-19/h2-3,6-7,14-15H,4-5,8-13H2,1H3/p+1/t15-/m0/s1
InChIKeyMQNFBPLVEPWWGY-HNNXBMFYSA-O
MW292.40 g/mol
LogP1.21
Rot. Bonds8

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

2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde (PubChem CID 7380178) has the molecular formula C17H26NO3+ and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
PubChem CID7380178
Molecular FormulaC17H26NO3+
Molecular Weight292.40 g/mol
Exact Mass292.19
IUPAC Name2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
SMILESC[C@H]1CCC[NH+](CCOCCOc2ccccc2C=O)C1
InChIInChI=1S/C17H25NO3/c1-15-5-4-8-18(13-15)9-10-20-11-12-21-17-7-3-2-6-16(17)14-19/h2-3,6-7,14-15H,4-5,8-13H2,1H3/p+1/t15-/m0/s1
InChIKeyMQNFBPLVEPWWGY-HNNXBMFYSA-O
XLogP1.21
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.21
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

2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7394484
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2182374
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde
CID 7394469
3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde
CID 7394819
1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone
CID 7379412
(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2184510
4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379337
2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]benzaldehyde
CID 11389108
2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride
CID 2993790
(3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium
CID 7411201
(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2183645

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde?
The IUPAC name of 2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde (CID 7380178) is 2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde?
The canonical SMILES for 2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde is C[C@H]1CCC[NH+](CCOCCOc2ccccc2C=O)C1.
What is the InChIKey of 2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde?
The InChIKey is MQNFBPLVEPWWGY-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H25NO3/c1-15-5-4-8-18(13-15)9-10-20-11-12-21-17-7-3-2-6-16(17)14-19/h2-3,6-7,14-15H,4-5,8-13H2,1H3/p+1/t15-/m0/s1.
What are the key properties of 2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde?
2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde has a molecular weight of 292.40 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde is sourced from PubChem (CID 7380178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).