1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride

C23H34Cl2N2O4 — CID 110177295

IUPAC1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride
SMILESCOc1ccccc1OCC(O)C[NH+]1CC[NH+](CC(OC)c2ccccc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C23H32N2O4.2ClH/c1-27-21-10-6-7-11-22(21)29-18-20(26)16-24-12-14-25(15-13-24)17-23(28-2)19-8-4-3-5-9-19;;/h3-11,20,23,26H,12-18H2,1-2H3;2*1H
InChIKeyOGSJWCIODDGBFZ-UHFFFAOYSA-N
MW473.44 g/mol
LogP-6.39
Rot. Bonds10

About 1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride

1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride (PubChem CID 110177295) has the molecular formula C23H34Cl2N2O4 and a molecular weight of 473.44 g/mol. Its IUPAC name is 1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride.

Molecular Properties

Compound Name1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride
PubChem CID110177295
Molecular FormulaC23H34Cl2N2O4
Molecular Weight473.44 g/mol
Exact Mass472.19
IUPAC Name1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride
SMILESCOc1ccccc1OCC(O)C[NH+]1CC[NH+](CC(OC)c2ccccc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C23H32N2O4.2ClH/c1-27-21-10-6-7-11-22(21)29-18-20(26)16-24-12-14-25(15-13-24)17-23(28-2)19-8-4-3-5-9-19;;/h3-11,20,23,26H,12-18H2,1-2H3;2*1H
InChIKeyOGSJWCIODDGBFZ-UHFFFAOYSA-N
XLogP-6.39
TPSA56.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 5-6.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-2-[(2R)-2-methoxy-2-phenylethoxy]benzene
CID 139888688
(2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6933685
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964
(2R)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2214290
(2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2214288
1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride
CID 110185993
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R)-1-phenylpropoxy]propan-2-ol
CID 7124558
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147880
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
(2R)-1-(2-bromophenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7371555
(2S)-1-(2-fluorophenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 2330413

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride?
The IUPAC name of 1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride (CID 110177295) is 1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride.
What is the SMILES notation for 1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride?
The canonical SMILES for 1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride is COc1ccccc1OCC(O)C[NH+]1CC[NH+](CC(OC)c2ccccc2)CC1.[Cl-].[Cl-].
What is the InChIKey of 1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride?
The InChIKey is OGSJWCIODDGBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4.2ClH/c1-27-21-10-6-7-11-22(21)29-18-20(26)16-24-12-14-25(15-13-24)17-23(28-2)19-8-4-3-5-9-19;;/h3-11,20,23,26H,12-18H2,1-2H3;2*1H.
What are the key properties of 1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride?
1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride has a molecular weight of 473.44 g/mol, XLogP of -6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride is sourced from PubChem (CID 110177295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).