1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide

C18H32Br2N2O2 — CID 44662987

IUPAC1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide
SMILESCC1C[NH+](C/C=C/C[NH+]2CC(C)C(=O)CC2C)C(C)CC1=O.[Br-].[Br-]
InChIInChI=1S/C18H30N2O2.2BrH/c1-13-11-19(15(3)9-17(13)21)7-5-6-8-20-12-14(2)18(22)10-16(20)4;;/h5-6,13-16H,7-12H2,1-4H3;2*1H/b6-5+;;
InChIKeyURKDKMOIHUSKSJ-TXOOBNKBSA-N
MW468.27 g/mol
LogP-6.68
Rot. Bonds4

About 1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide

1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide (PubChem CID 44662987) has the molecular formula C18H32Br2N2O2 and a molecular weight of 468.27 g/mol. Its IUPAC name is 1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide.

Molecular Properties

Compound Name1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide
PubChem CID44662987
Molecular FormulaC18H32Br2N2O2
Molecular Weight468.27 g/mol
Exact Mass466.08
IUPAC Name1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide
SMILESCC1C[NH+](C/C=C/C[NH+]2CC(C)C(=O)CC2C)C(C)CC1=O.[Br-].[Br-]
InChIInChI=1S/C18H30N2O2.2BrH/c1-13-11-19(15(3)9-17(13)21)7-5-6-8-20-12-14(2)18(22)10-16(20)4;;/h5-6,13-16H,7-12H2,1-4H3;2*1H/b6-5+;;
InChIKeyURKDKMOIHUSKSJ-TXOOBNKBSA-N
XLogP-6.68
TPSA43.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.27
LogP ≤ 5-6.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one
CID 6581558
(2R,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one
CID 7648012
(2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one
CID 6923948
(1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane
CID 159416985
(2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one
CID 7201180
cis-(2R,3S)-2,3-dimethylcyclobutan-1-one
CID 22213570
2,3-dimethylcyclobutan-1-one
CID 544588
ethane;3-methylpyrrolidine-2,5-dione;propane
CID 145077035
(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one
CID 131160826
(NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7351141
(4R)-4,7,7-trimethylbicyclo[4.1.1]octan-3-one
CID 130612042
trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 14470420

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide?
The IUPAC name of 1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide (CID 44662987) is 1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide.
What is the SMILES notation for 1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide?
The canonical SMILES for 1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide is CC1C[NH+](C/C=C/C[NH+]2CC(C)C(=O)CC2C)C(C)CC1=O.[Br-].[Br-].
What is the InChIKey of 1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide?
The InChIKey is URKDKMOIHUSKSJ-TXOOBNKBSA-N. The full InChI is InChI=1S/C18H30N2O2.2BrH/c1-13-11-19(15(3)9-17(13)21)7-5-6-8-20-12-14(2)18(22)10-16(20)4;;/h5-6,13-16H,7-12H2,1-4H3;2*1H/b6-5+;;.
What are the key properties of 1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide?
1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide has a molecular weight of 468.27 g/mol, XLogP of -6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide is sourced from PubChem (CID 44662987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).