(1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide

C17H21IN4 — CID 46891461

IUPAC(1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide
SMILESC[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1.[I-]
InChIInChI=1S/C17H21N4.HI/c1-21(2)12-14-10-15(21)11-20(14)17-9-8-16(18-19-17)13-6-4-3-5-7-13;/h3-9,14-15H,10-12H2,1-2H3;1H/q+1;/p-1/t14-,15-;/m0./s1
InChIKeyFHDXZGSLWZLETO-YYLIZZNMSA-M
MW408.29 g/mol
LogP-0.82
Rot. Bonds2

About (1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide

(1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide (PubChem CID 46891461) has the molecular formula C17H21IN4 and a molecular weight of 408.29 g/mol. Its IUPAC name is (1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide.

Molecular Properties

Compound Name(1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide
PubChem CID46891461
Molecular FormulaC17H21IN4
Molecular Weight408.29 g/mol
Exact Mass408.08
IUPAC Name(1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide
SMILESC[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1.[I-]
InChIInChI=1S/C17H21N4.HI/c1-21(2)12-14-10-15(21)11-20(14)17-9-8-16(18-19-17)13-6-4-3-5-7-13;/h3-9,14-15H,10-12H2,1-2H3;1H/q+1;/p-1/t14-,15-;/m0./s1
InChIKeyFHDXZGSLWZLETO-YYLIZZNMSA-M
XLogP-0.82
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 5-0.82
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 (1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide?
The IUPAC name of (1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide (CID 46891461) is (1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide.
What is the SMILES notation for (1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide?
The canonical SMILES for (1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide is C[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1.[I-].
What is the InChIKey of (1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide?
The InChIKey is FHDXZGSLWZLETO-YYLIZZNMSA-M. The full InChI is InChI=1S/C17H21N4.HI/c1-21(2)12-14-10-15(21)11-20(14)17-9-8-16(18-19-17)13-6-4-3-5-7-13;/h3-9,14-15H,10-12H2,1-2H3;1H/q+1;/p-1/t14-,15-;/m0./s1.
What are the key properties of (1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide?
(1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide has a molecular weight of 408.29 g/mol, XLogP of -0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide is sourced from PubChem (CID 46891461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).