2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde

C17H26NO4+ — CID 7394469

IUPAC2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde
SMILESC[C@H]1C[NH+](CCOCCOc2ccccc2C=O)C[C@H](C)O1
InChIInChI=1S/C17H25NO4/c1-14-11-18(12-15(2)22-14)7-8-20-9-10-21-17-6-4-3-5-16(17)13-19/h3-6,13-15H,7-12H2,1-2H3/p+1/t14-,15-/m0/s1
InChIKeyDBAQYRVTKTVYJP-GJZGRUSLSA-O
MW308.40 g/mol
LogP0.59
Rot. Bonds8

About 2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde

2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde (PubChem CID 7394469) has the molecular formula C17H26NO4+ and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde
PubChem CID7394469
Molecular FormulaC17H26NO4+
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde
SMILESC[C@H]1C[NH+](CCOCCOc2ccccc2C=O)C[C@H](C)O1
InChIInChI=1S/C17H25NO4/c1-14-11-18(12-15(2)22-14)7-8-20-9-10-21-17-6-4-3-5-16(17)13-19/h3-6,13-15H,7-12H2,1-2H3/p+1/t14-,15-/m0/s1
InChIKeyDBAQYRVTKTVYJP-GJZGRUSLSA-O
XLogP0.59
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7394484
2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
(2R,6R)-4-[2-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 7413497
2-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride
CID 2993765
5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde
CID 7380001
(2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2181771
(2S,6S)-2,6-dimethyl-4-[2-(2-phenylphenoxy)ethyl]morpholin-4-ium
CID 7411249
(2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2182873
(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2182900
2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile
CID 7393960
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
1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one
CID 7394000

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde?
The IUPAC name of 2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde (CID 7394469) is 2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde?
The canonical SMILES for 2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde is C[C@H]1C[NH+](CCOCCOc2ccccc2C=O)C[C@H](C)O1.
What is the InChIKey of 2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde?
The InChIKey is DBAQYRVTKTVYJP-GJZGRUSLSA-O. The full InChI is InChI=1S/C17H25NO4/c1-14-11-18(12-15(2)22-14)7-8-20-9-10-21-17-6-4-3-5-16(17)13-19/h3-6,13-15H,7-12H2,1-2H3/p+1/t14-,15-/m0/s1.
What are the key properties of 2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde?
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde has a molecular weight of 308.40 g/mol, XLogP of 0.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde is sourced from PubChem (CID 7394469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).