11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide

C13H19IN2O — CID 22124

IUPAC11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide
SMILESC[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2.[I-]
InChIInChI=1S/C13H19N2O.HI/c1-15(2)8-10-6-11(9-15)12-4-3-5-13(16)14(12)7-10;/h3-5,10-11H,6-9H2,1-2H3;1H/q+1;/p-1
InChIKeyVLKBCUWKDBHUFH-UHFFFAOYSA-M
MW346.21 g/mol
LogP-1.95
Rot. Bonds

About 11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide

11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide (PubChem CID 22124) has the molecular formula C13H19IN2O and a molecular weight of 346.21 g/mol. Its IUPAC name is 11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide.

Molecular Properties

Compound Name11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide
PubChem CID22124
Molecular FormulaC13H19IN2O
Molecular Weight346.21 g/mol
Exact Mass346.05
IUPAC Name11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide
SMILESC[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2.[I-]
InChIInChI=1S/C13H19N2O.HI/c1-15(2)8-10-6-11(9-15)12-4-3-5-13(16)14(12)7-10;/h3-5,10-11H,6-9H2,1-2H3;1H/q+1;/p-1
InChIKeyVLKBCUWKDBHUFH-UHFFFAOYSA-M
XLogP-1.95
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 5-1.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide?
The IUPAC name of 11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide (CID 22124) is 11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide.
What is the SMILES notation for 11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide?
The canonical SMILES for 11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide is C[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2.[I-].
What is the InChIKey of 11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide?
The InChIKey is VLKBCUWKDBHUFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2O.HI/c1-15(2)8-10-6-11(9-15)12-4-3-5-13(16)14(12)7-10;/h3-5,10-11H,6-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide?
11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide has a molecular weight of 346.21 g/mol, XLogP of -1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one iodide is sourced from PubChem (CID 22124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).