cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium

C18H31N2O2+ — CID 7369965

IUPACcyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium
SMILESCC1(C)CC(=O)C(/C=N/CCC[NH2+]C2CCCCC2)C(=O)C1
InChIInChI=1S/C18H30N2O2/c1-18(2)11-16(21)15(17(22)12-18)13-19-9-6-10-20-14-7-4-3-5-8-14/h13-15,20H,3-12H2,1-2H3/p+1/b19-13+
InChIKeyZSTFPTCWHHIUDE-CPNJWEJPSA-O
MW307.46 g/mol
LogP1.92
Rot. Bonds6

About cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium

cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium (PubChem CID 7369965) has the molecular formula C18H31N2O2+ and a molecular weight of 307.46 g/mol. Its IUPAC name is cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium.

Molecular Properties

Compound Namecyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium
PubChem CID7369965
Molecular FormulaC18H31N2O2+
Molecular Weight307.46 g/mol
Exact Mass307.24
IUPAC Namecyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium
SMILESCC1(C)CC(=O)C(/C=N/CCC[NH2+]C2CCCCC2)C(=O)C1
InChIInChI=1S/C18H30N2O2/c1-18(2)11-16(21)15(17(22)12-18)13-19-9-6-10-20-14-7-4-3-5-8-14/h13-15,20H,3-12H2,1-2H3/p+1/b19-13+
InChIKeyZSTFPTCWHHIUDE-CPNJWEJPSA-O
XLogP1.92
TPSA63.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium with MolForge

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Related Compounds

2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7066092
2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7072928
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium
CID 7431560
2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7358649
2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7103664
2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7072615
5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione
CID 7071490
2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7437737
5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione
CID 7431503
5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione
CID 7431566
(2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid
CID 6973616
bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate
CID 139072775

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium?
The IUPAC name of cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium (CID 7369965) is cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium.
What is the SMILES notation for cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium?
The canonical SMILES for cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium is CC1(C)CC(=O)C(/C=N/CCC[NH2+]C2CCCCC2)C(=O)C1.
What is the InChIKey of cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium?
The InChIKey is ZSTFPTCWHHIUDE-CPNJWEJPSA-O. The full InChI is InChI=1S/C18H30N2O2/c1-18(2)11-16(21)15(17(22)12-18)13-19-9-6-10-20-14-7-4-3-5-8-14/h13-15,20H,3-12H2,1-2H3/p+1/b19-13+.
What are the key properties of cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium?
cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium has a molecular weight of 307.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium is sourced from PubChem (CID 7369965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).