1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione

C24H30NO2+ — CID 4919371

IUPAC1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
SMILESO=C(CCCC(C[NH+]1CCCCC1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO2/c26-23(20-11-4-1-5-12-20)16-10-15-22(19-25-17-8-3-9-18-25)24(27)21-13-6-2-7-14-21/h1-2,4-7,11-14,22H,3,8-10,15-19H2/p+1
InChIKeyHGLNZILSMAXULC-UHFFFAOYSA-O
MW364.51 g/mol
LogP3.61
Rot. Bonds9

About 1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione

1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione (PubChem CID 4919371) has the molecular formula C24H30NO2+ and a molecular weight of 364.51 g/mol. Its IUPAC name is 1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
PubChem CID4919371
Molecular FormulaC24H30NO2+
Molecular Weight364.51 g/mol
Exact Mass364.23
IUPAC Name1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
SMILESO=C(CCCC(C[NH+]1CCCCC1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO2/c26-23(20-11-4-1-5-12-20)16-10-15-22(19-25-17-8-3-9-18-25)24(27)21-13-6-2-7-14-21/h1-2,4-7,11-14,22H,3,8-10,15-19H2/p+1
InChIKeyHGLNZILSMAXULC-UHFFFAOYSA-O
XLogP3.61
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
CID 3913349
1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide
CID 140582432
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-(4-fluorophenyl)-4-piperidin-1-ium-1-ylbutan-1-one chloride
CID 14640
(2R)-2-amino-6-oxo-6-phenylhexanoic acid
CID 106702793
3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride
CID 110177438
3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 5037308
2-hydroxy-1,5-diphenylpentane-1,5-dione
CID 14316875
6-methyl-1-phenylheptan-1-one
CID 64505975
2-pentyl-1-phenylheptan-1-one
CID 67882345
2-methyl-6-oxo-6-phenylhexanal
CID 57034938
[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate
CID 6956995

Frequently Asked Questions

What is the IUPAC name of 1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione?
The IUPAC name of 1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione (CID 4919371) is 1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione.
What is the SMILES notation for 1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione?
The canonical SMILES for 1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione is O=C(CCCC(C[NH+]1CCCCC1)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione?
The InChIKey is HGLNZILSMAXULC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29NO2/c26-23(20-11-4-1-5-12-20)16-10-15-22(19-25-17-8-3-9-18-25)24(27)21-13-6-2-7-14-21/h1-2,4-7,11-14,22H,3,8-10,15-19H2/p+1.
What are the key properties of 1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione?
1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione has a molecular weight of 364.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione is sourced from PubChem (CID 4919371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).