[3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride

C23H32Cl6N2O4 — CID 44655978

IUPAC[3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride
SMILESC[NH+](C)CC(O)COc1c(Cl)cc(Cc2cc(Cl)c(OCC(O)C[NH+](C)C)c(Cl)c2)cc1Cl.[Cl-].[Cl-]
InChIInChI=1S/C23H30Cl4N2O4.2ClH/c1-28(2)10-16(30)12-32-22-18(24)6-14(7-19(22)25)5-15-8-20(26)23(21(27)9-15)33-13-17(31)11-29(3)4;;/h6-9,16-17,30-31H,5,10-13H2,1-4H3;2*1H
InChIKeyGLHBCJUHNRZBSY-UHFFFAOYSA-N
MW613.24 g/mol
LogP-4.33
Rot. Bonds12

About [3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride

[3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride (PubChem CID 44655978) has the molecular formula C23H32Cl6N2O4 and a molecular weight of 613.24 g/mol. Its IUPAC name is [3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride.

Molecular Properties

Compound Name[3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride
PubChem CID44655978
Molecular FormulaC23H32Cl6N2O4
Molecular Weight613.24 g/mol
Exact Mass610.05
IUPAC Name[3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride
SMILESC[NH+](C)CC(O)COc1c(Cl)cc(Cc2cc(Cl)c(OCC(O)C[NH+](C)C)c(Cl)c2)cc1Cl.[Cl-].[Cl-]
InChIInChI=1S/C23H30Cl4N2O4.2ClH/c1-28(2)10-16(30)12-32-22-18(24)6-14(7-19(22)25)5-15-8-20(26)23(21(27)9-15)33-13-17(31)11-29(3)4;;/h6-9,16-17,30-31H,5,10-13H2,1-4H3;2*1H
InChIKeyGLHBCJUHNRZBSY-UHFFFAOYSA-N
XLogP-4.33
TPSA67.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.24
LogP ≤ 5-4.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride 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

[(2R)-2-hydroxy-3-(2,4,6-trichlorophenoxy)propyl]-dimethylazanium
CID 1409843
1-amino-3-(2,4,6-trichlorophenoxy)propan-2-ol
CID 16642389
[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-dimethylazanium
CID 7452468
1-(2,6-dichloro-4-methylphenoxy)propan-2-ol
CID 90679727
(2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium
CID 2090776
1-[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]propan-2-ol
CID 60883908
[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-bis(2-methylpropyl)azanium
CID 2286972
3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol
CID 82849323
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-(2,4,6-trichlorophenoxy)propan-2-ol
CID 807758
1-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988428
cyclohexyl-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-methylazanium
CID 7376022
1-[2,4-dichloro-6-(hydroxymethyl)phenoxy]propan-2-ol
CID 60884982

Frequently Asked Questions

What is the IUPAC name of [3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride?
The IUPAC name of [3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride (CID 44655978) is [3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride.
What is the SMILES notation for [3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride?
The canonical SMILES for [3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride is C[NH+](C)CC(O)COc1c(Cl)cc(Cc2cc(Cl)c(OCC(O)C[NH+](C)C)c(Cl)c2)cc1Cl.[Cl-].[Cl-].
What is the InChIKey of [3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride?
The InChIKey is GLHBCJUHNRZBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl4N2O4.2ClH/c1-28(2)10-16(30)12-32-22-18(24)6-14(7-19(22)25)5-15-8-20(26)23(21(27)9-15)33-13-17(31)11-29(3)4;;/h6-9,16-17,30-31H,5,10-13H2,1-4H3;2*1H.
What are the key properties of [3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride?
[3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride has a molecular weight of 613.24 g/mol, XLogP of -4.33, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-dichloro-4-[[3,5-dichloro-4-[3-(dimethylazaniumyl)-2-hydroxypropoxy]phenyl]methyl]phenoxy]-2-hydroxypropyl]-dimethylazanium dichloride is sourced from PubChem (CID 44655978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).