(1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile

C14H17N4O2+ — CID 23351887

IUPAC(1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
SMILESCOC1(OC)[NH+]=C(N)[C@@]2(C#N)[C@@H]3C=C[C@H](CC3)[C@@]12C#N
InChIInChI=1S/C14H16N4O2/c1-19-14(20-2)13(8-16)10-5-3-9(4-6-10)12(13,7-15)11(17)18-14/h3,5,9-10H,4,6H2,1-2H3,(H2,17,18)/p+1/t9-,10-,12-,13-/m1/s1
InChIKeyZFOQLUDRHRQGCA-FPQZTECRSA-O
MW273.32 g/mol
LogP-1.00
Rot. Bonds2

About (1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile

(1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile (PubChem CID 23351887) has the molecular formula C14H17N4O2+ and a molecular weight of 273.32 g/mol. Its IUPAC name is (1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile.

Molecular Properties

Compound Name(1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
PubChem CID23351887
Molecular FormulaC14H17N4O2+
Molecular Weight273.32 g/mol
Exact Mass273.13
IUPAC Name(1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
SMILESCOC1(OC)[NH+]=C(N)[C@@]2(C#N)[C@@H]3C=C[C@H](CC3)[C@@]12C#N
InChIInChI=1S/C14H16N4O2/c1-19-14(20-2)13(8-16)10-5-3-9(4-6-10)12(13,7-15)11(17)18-14/h3,5,9-10H,4,6H2,1-2H3,(H2,17,18)/p+1/t9-,10-,12-,13-/m1/s1
InChIKeyZFOQLUDRHRQGCA-FPQZTECRSA-O
XLogP-1.00
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The IUPAC name of (1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile (CID 23351887) is (1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile.
What is the SMILES notation for (1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The canonical SMILES for (1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile is COC1(OC)[NH+]=C(N)[C@@]2(C#N)[C@@H]3C=C[C@H](CC3)[C@@]12C#N.
What is the InChIKey of (1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The InChIKey is ZFOQLUDRHRQGCA-FPQZTECRSA-O. The full InChI is InChI=1S/C14H16N4O2/c1-19-14(20-2)13(8-16)10-5-3-9(4-6-10)12(13,7-15)11(17)18-14/h3,5,9-10H,4,6H2,1-2H3,(H2,17,18)/p+1/t9-,10-,12-,13-/m1/s1.
What are the key properties of (1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
(1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile has a molecular weight of 273.32 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile is sourced from PubChem (CID 23351887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).