2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

C17H31N3O2+2 — CID 7065485

IUPAC2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC/C(=N\CC[NH+]1CC[NH2+]CC1)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C17H29N3O2/c1-4-13(19-7-10-20-8-5-18-6-9-20)16-14(21)11-17(2,3)12-15(16)22/h16,18H,4-12H2,1-3H3/p+2/b19-13+
InChIKeyDGUUGKQOILQNPP-CPNJWEJPSA-P
MW309.45 g/mol
LogP-1.13
Rot. Bonds5

About 2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7065485) has the molecular formula C17H31N3O2+2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7065485
Molecular FormulaC17H31N3O2+2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC/C(=N\CC[NH+]1CC[NH2+]CC1)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C17H29N3O2/c1-4-13(19-7-10-20-8-5-18-6-9-20)16-14(21)11-17(2,3)12-15(16)22/h16,18H,4-12H2,1-3H3/p+2/b19-13+
InChIKeyDGUUGKQOILQNPP-CPNJWEJPSA-P
XLogP-1.13
TPSA67.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione with MolForge

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Related Compounds

2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7431725
2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7358621
2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7072615
2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7288664
2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7304194
(5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997926
5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7072928
5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461887
2-butanimidoyl-5,5-dimethylcyclohexane-1,3-dione
CID 7307931
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7099307
4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide
CID 7304203

Frequently Asked Questions

What is the IUPAC name of 2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7065485) is 2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is CC/C(=N\CC[NH+]1CC[NH2+]CC1)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is DGUUGKQOILQNPP-CPNJWEJPSA-P. The full InChI is InChI=1S/C17H29N3O2/c1-4-13(19-7-10-20-8-5-18-6-9-20)16-14(21)11-17(2,3)12-15(16)22/h16,18H,4-12H2,1-3H3/p+2/b19-13+.
What are the key properties of 2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 309.45 g/mol, XLogP of -1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-ethyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7065485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).