1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide

C11H19IN2O — CID 44654712

IUPAC1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide
SMILESCC12CN3CC(C)(C[N+](C)(C3)C1)C2=O.[I-]
InChIInChI=1S/C11H19N2O.HI/c1-10-4-12-5-11(2,9(10)14)7-13(3,6-10)8-12;/h4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyQQBQGRXVIZZWNC-UHFFFAOYSA-M
MW322.19 g/mol
LogP-2.68
Rot. Bonds

About 1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide

1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide (PubChem CID 44654712) has the molecular formula C11H19IN2O and a molecular weight of 322.19 g/mol. Its IUPAC name is 1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide.

Molecular Properties

Compound Name1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide
PubChem CID44654712
Molecular FormulaC11H19IN2O
Molecular Weight322.19 g/mol
Exact Mass322.05
IUPAC Name1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide
SMILESCC12CN3CC(C)(C[N+](C)(C3)C1)C2=O.[I-]
InChIInChI=1S/C11H19N2O.HI/c1-10-4-12-5-11(2,9(10)14)7-13(3,6-10)8-12;/h4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyQQBQGRXVIZZWNC-UHFFFAOYSA-M
XLogP-2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 5-2.68
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 1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide?
The IUPAC name of 1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide (CID 44654712) is 1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide.
What is the SMILES notation for 1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide?
The canonical SMILES for 1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide is CC12CN3CC(C)(C[N+](C)(C3)C1)C2=O.[I-].
What is the InChIKey of 1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide?
The InChIKey is QQBQGRXVIZZWNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2O.HI/c1-10-4-12-5-11(2,9(10)14)7-13(3,6-10)8-12;/h4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide?
1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide has a molecular weight of 322.19 g/mol, XLogP of -2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7-trimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one iodide is sourced from PubChem (CID 44654712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).