1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide

C13H20IN4+ — CID 133065460

IUPAC1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide
SMILESI.c1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1
InChIInChI=1S/C13H19N4.HI/c1-2-4-13(5-3-1)6-17-10-14-7-15(11-17)9-16(8-14)12-17;/h1-5H,6-12H2;1H/q+1;
InChIKeyVICXMJRXQMOEIY-UHFFFAOYSA-N
MW359.24 g/mol
LogP1.31
Rot. Bonds2

About 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide

1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide (PubChem CID 133065460) has the molecular formula C13H20IN4+ and a molecular weight of 359.24 g/mol. Its IUPAC name is 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide
PubChem CID133065460
Molecular FormulaC13H20IN4+
Molecular Weight359.24 g/mol
Exact Mass359.07
IUPAC Name1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide
SMILESI.c1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1
InChIInChI=1S/C13H19N4.HI/c1-2-4-13(5-3-1)6-17-10-14-7-15(11-17)9-16(8-14)12-17;/h1-5H,6-12H2;1H/q+1;
InChIKeyVICXMJRXQMOEIY-UHFFFAOYSA-N
XLogP1.31
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide?
The IUPAC name of 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide (CID 133065460) is 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide.
What is the SMILES notation for 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide?
The canonical SMILES for 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide is I.c1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1.
What is the InChIKey of 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide?
The InChIKey is VICXMJRXQMOEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4.HI/c1-2-4-13(5-3-1)6-17-10-14-7-15(11-17)9-16(8-14)12-17;/h1-5H,6-12H2;1H/q+1;.
What are the key properties of 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide?
1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide has a molecular weight of 359.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide is sourced from PubChem (CID 133065460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).