2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol

C23H31N2O3+ — CID 135783620

IUPAC2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol
SMILESC[C@@H]1CCC[C@H](C)[NH+]1C[C@H](O)COc1ccc(/N=C/c2ccccc2O)cc1
InChIInChI=1S/C23H30N2O3/c1-17-6-5-7-18(2)25(17)15-21(26)16-28-22-12-10-20(11-13-22)24-14-19-8-3-4-9-23(19)27/h3-4,8-14,17-18,21,26-27H,5-7,15-16H2,1-2H3/p+1/b24-14+/t17-,18+,21-/m0/s1
InChIKeyCKLAPKVEJOKEHE-LCKYSSFXSA-O
MW383.51 g/mol
LogP2.73
Rot. Bonds7

About 2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol

2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol (PubChem CID 135783620) has the molecular formula C23H31N2O3+ and a molecular weight of 383.51 g/mol. Its IUPAC name is 2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol
PubChem CID135783620
Molecular FormulaC23H31N2O3+
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC Name2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol
SMILESC[C@@H]1CCC[C@H](C)[NH+]1C[C@H](O)COc1ccc(/N=C/c2ccccc2O)cc1
InChIInChI=1S/C23H30N2O3/c1-17-6-5-7-18(2)25(17)15-21(26)16-28-22-12-10-20(11-13-22)24-14-19-8-3-4-9-23(19)27/h3-4,8-14,17-18,21,26-27H,5-7,15-16H2,1-2H3/p+1/b24-14+/t17-,18+,21-/m0/s1
InChIKeyCKLAPKVEJOKEHE-LCKYSSFXSA-O
XLogP2.73
TPSA66.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol 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-[[4-[(2S)-3-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol
CID 135783622
(2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7064799
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol
CID 11909069
1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7125575
2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol
CID 137138211
(2S)-1-(2-bromophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7073872
(2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120901
2-[(4-phenoxyphenyl)iminomethyl]phenol
CID 724452
2-[[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenol
CID 136915943
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
palladium;bis(2-(phenyliminomethyl)phenol)
CID 162453521

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol?
The IUPAC name of 2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol (CID 135783620) is 2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol?
The canonical SMILES for 2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol is C[C@@H]1CCC[C@H](C)[NH+]1C[C@H](O)COc1ccc(/N=C/c2ccccc2O)cc1.
What is the InChIKey of 2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol?
The InChIKey is CKLAPKVEJOKEHE-LCKYSSFXSA-O. The full InChI is InChI=1S/C23H30N2O3/c1-17-6-5-7-18(2)25(17)15-21(26)16-28-22-12-10-20(11-13-22)24-14-19-8-3-4-9-23(19)27/h3-4,8-14,17-18,21,26-27H,5-7,15-16H2,1-2H3/p+1/b24-14+/t17-,18+,21-/m0/s1.
What are the key properties of 2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol?
2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol has a molecular weight of 383.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol is sourced from PubChem (CID 135783620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).