1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione

C32H46N2O4+2 — CID 3913349

IUPAC1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
SMILESCOc1ccc(C(=O)C(CCC(C[NH+]2CCCCC2)C(=O)c2ccc(OC)cc2)C[NH+]2CCCCC2)cc1
InChIInChI=1S/C32H44N2O4/c1-37-29-15-11-25(12-16-29)31(35)27(23-33-19-5-3-6-20-33)9-10-28(24-34-21-7-4-8-22-34)32(36)26-13-17-30(38-2)18-14-26/h11-18,27-28H,3-10,19-24H2,1-2H3/p+2
InChIKeyWUCCTPWXHXLLMT-UHFFFAOYSA-P
MW522.73 g/mol
LogP2.92
Rot. Bonds13

About 1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione

1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione (PubChem CID 3913349) has the molecular formula C32H46N2O4+2 and a molecular weight of 522.73 g/mol. Its IUPAC name is 1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
PubChem CID3913349
Molecular FormulaC32H46N2O4+2
Molecular Weight522.73 g/mol
Exact Mass522.34
IUPAC Name1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
SMILESCOc1ccc(C(=O)C(CCC(C[NH+]2CCCCC2)C(=O)c2ccc(OC)cc2)C[NH+]2CCCCC2)cc1
InChIInChI=1S/C32H44N2O4/c1-37-29-15-11-25(12-16-29)31(35)27(23-33-19-5-3-6-20-33)9-10-28(24-34-21-7-4-8-22-34)32(36)26-13-17-30(38-2)18-14-26/h11-18,27-28H,3-10,19-24H2,1-2H3/p+2
InChIKeyWUCCTPWXHXLLMT-UHFFFAOYSA-P
XLogP2.92
TPSA61.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.73
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 98332379
(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 40877312
1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride
CID 44657498
1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione
CID 4555483
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
(2R)-1-(4-methoxyphenyl)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 6921279
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
CID 3064490
[7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium
CID 3983400
2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione?
The IUPAC name of 1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione (CID 3913349) is 1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione.
What is the SMILES notation for 1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione?
The canonical SMILES for 1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione is COc1ccc(C(=O)C(CCC(C[NH+]2CCCCC2)C(=O)c2ccc(OC)cc2)C[NH+]2CCCCC2)cc1.
What is the InChIKey of 1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione?
The InChIKey is WUCCTPWXHXLLMT-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H44N2O4/c1-37-29-15-11-25(12-16-29)31(35)27(23-33-19-5-3-6-20-33)9-10-28(24-34-21-7-4-8-22-34)32(36)26-13-17-30(38-2)18-14-26/h11-18,27-28H,3-10,19-24H2,1-2H3/p+2.
What are the key properties of 1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione?
1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione has a molecular weight of 522.73 g/mol, XLogP of 2.92, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione is sourced from PubChem (CID 3913349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).