1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione

C32H46N2O6+2 — CID 4555483

IUPAC1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione
SMILESCCOc1ccc(C(=O)C(CCC(C[NH+]2CCOCC2)C(=O)c2ccc(OCC)cc2)C[NH+]2CCOCC2)cc1
InChIInChI=1S/C32H44N2O6/c1-3-39-29-11-7-25(8-12-29)31(35)27(23-33-15-19-37-20-16-33)5-6-28(24-34-17-21-38-22-18-34)32(36)26-9-13-30(14-10-26)40-4-2/h7-14,27-28H,3-6,15-24H2,1-2H3/p+2
InChIKeySYCJMZACPUKCLM-UHFFFAOYSA-P
MW554.73 g/mol
LogP1.39
Rot. Bonds15

About 1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione

1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione (PubChem CID 4555483) has the molecular formula C32H46N2O6+2 and a molecular weight of 554.73 g/mol. Its IUPAC name is 1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione
PubChem CID4555483
Molecular FormulaC32H46N2O6+2
Molecular Weight554.73 g/mol
Exact Mass554.33
IUPAC Name1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione
SMILESCCOc1ccc(C(=O)C(CCC(C[NH+]2CCOCC2)C(=O)c2ccc(OCC)cc2)C[NH+]2CCOCC2)cc1
InChIInChI=1S/C32H44N2O6/c1-3-39-29-11-7-25(8-12-29)31(35)27(23-33-15-19-37-20-16-33)5-6-28(24-34-17-21-38-22-18-34)32(36)26-9-13-30(14-10-26)40-4-2/h7-14,27-28H,3-6,15-24H2,1-2H3/p+2
InChIKeySYCJMZACPUKCLM-UHFFFAOYSA-P
XLogP1.39
TPSA79.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione with MolForge

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Related Compounds

1-morpholin-4-ium-4-ylpropan-2-yl 4-ethoxybenzoate chloride
CID 44656541
(2R)-1-(4-ethoxyphenyl)-2-morpholin-4-ium-4-yl-2-phenylethanone
CID 6940851
1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
CID 3913349
2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3094843
2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3705952
4-[(4-ethoxyphenyl)methyl]morpholin-4-ium
CID 6942864
2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 4872619
(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6922135
3-morpholin-4-ium-4-yl-1-(4-propoxyphenyl)propan-1-one
CID 7033556
4-[2-[2-(4-ethoxyphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2298140
2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride
CID 44657749
[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride
CID 44658399

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione?
The IUPAC name of 1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione (CID 4555483) is 1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione.
What is the SMILES notation for 1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione?
The canonical SMILES for 1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione is CCOc1ccc(C(=O)C(CCC(C[NH+]2CCOCC2)C(=O)c2ccc(OCC)cc2)C[NH+]2CCOCC2)cc1.
What is the InChIKey of 1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione?
The InChIKey is SYCJMZACPUKCLM-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H44N2O6/c1-3-39-29-11-7-25(8-12-29)31(35)27(23-33-15-19-37-20-16-33)5-6-28(24-34-17-21-38-22-18-34)32(36)26-9-13-30(14-10-26)40-4-2/h7-14,27-28H,3-6,15-24H2,1-2H3/p+2.
What are the key properties of 1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione?
1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione has a molecular weight of 554.73 g/mol, XLogP of 1.39, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione is sourced from PubChem (CID 4555483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).