[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride

C25H36Cl2N2O5 — CID 110180079

IUPAC[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride
SMILESCOc1ccc(C(O)C(C)[NH2+]CCC(=O)c2cccc(OCC[NH+]3CCOCC3)c2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H34N2O5.2ClH/c1-19(25(29)20-6-8-22(30-2)9-7-20)26-11-10-24(28)21-4-3-5-23(18-21)32-17-14-27-12-15-31-16-13-27;;/h3-9,18-19,25-26,29H,10-17H2,1-2H3;2*1H
InChIKeyFPURPXBZXDEXQS-UHFFFAOYSA-N
MW515.48 g/mol
LogP-5.74
Rot. Bonds12

About [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride

[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride (PubChem CID 110180079) has the molecular formula C25H36Cl2N2O5 and a molecular weight of 515.48 g/mol. Its IUPAC name is [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride.

Molecular Properties

Compound Name[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride
PubChem CID110180079
Molecular FormulaC25H36Cl2N2O5
Molecular Weight515.48 g/mol
Exact Mass514.20
IUPAC Name[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride
SMILESCOc1ccc(C(O)C(C)[NH2+]CCC(=O)c2cccc(OCC[NH+]3CCOCC3)c2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H34N2O5.2ClH/c1-19(25(29)20-6-8-22(30-2)9-7-20)26-11-10-24(28)21-4-3-5-23(18-21)32-17-14-27-12-15-31-16-13-27;;/h3-9,18-19,25-26,29H,10-17H2,1-2H3;2*1H
InChIKeyFPURPXBZXDEXQS-UHFFFAOYSA-N
XLogP-5.74
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 5-5.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110176655
1-(6-methoxynaphthalen-2-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride
CID 2748202
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110175834
[1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110179912
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
[1-(3-fluoro-4-methoxyphenyl)-1-hydroxypropan-2-yl]-(3-oxo-3-phenylpropyl)azanium chloride
CID 110177176
3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride
CID 44659622
4-[3-[3-[(2S)-butan-2-yl]oxyphenoxy]propyl]morpholin-4-ium
CID 7379563
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
(2S)-1-(3-methoxyphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6940086
1-(1-benzofuran-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione
CID 90363608
2-(2-methoxyphenoxy)ethyl-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110177067

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride?
The IUPAC name of [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride (CID 110180079) is [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride.
What is the SMILES notation for [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride?
The canonical SMILES for [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride is COc1ccc(C(O)C(C)[NH2+]CCC(=O)c2cccc(OCC[NH+]3CCOCC3)c2)cc1.[Cl-].[Cl-].
What is the InChIKey of [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride?
The InChIKey is FPURPXBZXDEXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5.2ClH/c1-19(25(29)20-6-8-22(30-2)9-7-20)26-11-10-24(28)21-4-3-5-23(18-21)32-17-14-27-12-15-31-16-13-27;;/h3-9,18-19,25-26,29H,10-17H2,1-2H3;2*1H.
What are the key properties of [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride?
[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride has a molecular weight of 515.48 g/mol, XLogP of -5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride is sourced from PubChem (CID 110180079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).