2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium

C15H27N2O2+ — CID 7431560

IUPAC2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C15H26N2O2/c1-5-17(6-2)8-7-16-11-12-13(18)9-15(3,4)10-14(12)19/h11-12H,5-10H2,1-4H3/p+1/b16-11+
InChIKeyVGLBHYJJBPKGBT-LFIBNONCSA-O
MW267.39 g/mol
LogP0.56
Rot. Bonds6

About 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium

2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium (PubChem CID 7431560) has the molecular formula C15H27N2O2+ and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium
PubChem CID7431560
Molecular FormulaC15H27N2O2+
Molecular Weight267.39 g/mol
Exact Mass267.21
IUPAC Name2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C15H26N2O2/c1-5-17(6-2)8-7-16-11-12-13(18)9-15(3,4)10-14(12)19/h11-12H,5-10H2,1-4H3/p+1/b16-11+
InChIKeyVGLBHYJJBPKGBT-LFIBNONCSA-O
XLogP0.56
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium?
The IUPAC name of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium (CID 7431560) is 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium?
The canonical SMILES for 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium is CC[NH+](CC)CC/N=C/C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium?
The InChIKey is VGLBHYJJBPKGBT-LFIBNONCSA-O. The full InChI is InChI=1S/C15H26N2O2/c1-5-17(6-2)8-7-16-11-12-13(18)9-15(3,4)10-14(12)19/h11-12H,5-10H2,1-4H3/p+1/b16-11+.
What are the key properties of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium?
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium has a molecular weight of 267.39 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium is sourced from PubChem (CID 7431560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).