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

C17H21N4+ — CID 23643135

IUPAC2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
SMILESC[N+]1(C)CC2CC1CN2c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C17H21N4/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/q+1
InChIKeyAKMKIDQMKPFYDJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.18
Rot. Bonds2

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

2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane (PubChem CID 23643135) has the molecular formula C17H21N4+ and a molecular weight of 281.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
PubChem CID23643135
Molecular FormulaC17H21N4+
Molecular Weight281.38 g/mol
Exact Mass281.18
IUPAC Name2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
SMILESC[N+]1(C)CC2CC1CN2c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C17H21N4/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/q+1
InChIKeyAKMKIDQMKPFYDJ-UHFFFAOYSA-N
XLogP2.18
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?
The IUPAC name of 2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane (CID 23643135) is 2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for 2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for 2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane is C[N+]1(C)CC2CC1CN2c1ccc(-c2ccccc2)nn1.
What is the InChIKey of 2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?
The InChIKey is AKMKIDQMKPFYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N4/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/q+1.
What are the key properties of 2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?
2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane has a molecular weight of 281.38 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 23643135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).