2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde

C18H28NO3+ — CID 7394484

IUPAC2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
SMILESC[C@H]1C[C@H](C)C[NH+](CCOCCOc2ccccc2C=O)C1
InChIInChI=1S/C18H27NO3/c1-15-11-16(2)13-19(12-15)7-8-21-9-10-22-18-6-4-3-5-17(18)14-20/h3-6,14-16H,7-13H2,1-2H3/p+1/t15-,16-/m0/s1
InChIKeyBDEQYUAOPANISD-HOTGVXAUSA-O
MW306.43 g/mol
LogP1.46
Rot. Bonds8

About 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde

2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde (PubChem CID 7394484) has the molecular formula C18H28NO3+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
PubChem CID7394484
Molecular FormulaC18H28NO3+
Molecular Weight306.43 g/mol
Exact Mass306.21
IUPAC Name2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
SMILESC[C@H]1C[C@H](C)C[NH+](CCOCCOc2ccccc2C=O)C1
InChIInChI=1S/C18H27NO3/c1-15-11-16(2)13-19(12-15)7-8-21-9-10-22-18-6-4-3-5-17(18)14-20/h3-6,14-16H,7-13H2,1-2H3/p+1/t15-,16-/m0/s1
InChIKeyBDEQYUAOPANISD-HOTGVXAUSA-O
XLogP1.46
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.46
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-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde
CID 7394469
(3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium
CID 7411201
2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride
CID 2993790
2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde
CID 7380103
(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2183281
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium
CID 7410857
(3S,5S)-3,5-dimethyl-1-(2-naphthalen-1-yloxyethyl)piperidin-1-ium
CID 7377440
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
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2182374
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium
CID 7285533

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde?
The IUPAC name of 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde (CID 7394484) is 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde?
The canonical SMILES for 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde is C[C@H]1C[C@H](C)C[NH+](CCOCCOc2ccccc2C=O)C1.
What is the InChIKey of 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde?
The InChIKey is BDEQYUAOPANISD-HOTGVXAUSA-O. The full InChI is InChI=1S/C18H27NO3/c1-15-11-16(2)13-19(12-15)7-8-21-9-10-22-18-6-4-3-5-17(18)14-20/h3-6,14-16H,7-13H2,1-2H3/p+1/t15-,16-/m0/s1.
What are the key properties of 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde?
2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde has a molecular weight of 306.43 g/mol, XLogP of 1.46, 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,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde is sourced from PubChem (CID 7394484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).