[dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium

C14H20N3O3+ — CID 44717714

IUPAC[dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium
SMILESCN(C)C(ON1C(=O)C2C(C1=O)[C@H]1C=C[C@H]2C1)=[N+](C)C
InChIInChI=1S/C14H20N3O3/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19/h5-6,8-11H,7H2,1-4H3/q+1/t8-,9-,10?,11?/m0/s1
InChIKeyGPBNVFDFVXCHMV-SAAXCQNUSA-N
MW278.33 g/mol
LogP-0.09
Rot. Bonds1

About [dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium

[dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium (PubChem CID 44717714) has the molecular formula C14H20N3O3+ and a molecular weight of 278.33 g/mol. Its IUPAC name is [dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium.

Molecular Properties

Compound Name[dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium
PubChem CID44717714
Molecular FormulaC14H20N3O3+
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name[dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium
SMILESCN(C)C(ON1C(=O)C2C(C1=O)[C@H]1C=C[C@H]2C1)=[N+](C)C
InChIInChI=1S/C14H20N3O3/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19/h5-6,8-11H,7H2,1-4H3/q+1/t8-,9-,10?,11?/m0/s1
InChIKeyGPBNVFDFVXCHMV-SAAXCQNUSA-N
XLogP-0.09
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
[4-azatricyclo[5.2.1.02,6]dec-8-en-4-yloxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
CID 18530335
4-propoxycarbothioyloxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59305854
(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 6-bromohexanoate
CID 88757188
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
4-[(dimethylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 24840615
[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] N-phenylcarbamate
CID 98511397
4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 59172851
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-dimethylpropanamide
CID 98423828

Frequently Asked Questions

What is the IUPAC name of [dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium?
The IUPAC name of [dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium (CID 44717714) is [dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium.
What is the SMILES notation for [dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium?
The canonical SMILES for [dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium is CN(C)C(ON1C(=O)C2C(C1=O)[C@H]1C=C[C@H]2C1)=[N+](C)C.
What is the InChIKey of [dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium?
The InChIKey is GPBNVFDFVXCHMV-SAAXCQNUSA-N. The full InChI is InChI=1S/C14H20N3O3/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19/h5-6,8-11H,7H2,1-4H3/q+1/t8-,9-,10?,11?/m0/s1.
What are the key properties of [dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium?
[dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium has a molecular weight of 278.33 g/mol, XLogP of -0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium is sourced from PubChem (CID 44717714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).