3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride

C17H22Br2ClN — CID 17369434

IUPAC3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride
SMILESC=C(C)CC1NC2CC(C)(C)C1c1c(Br)ccc(Br)c12.Cl
InChIInChI=1S/C17H21Br2N.ClH/c1-9(2)7-12-16-15-11(19)6-5-10(18)14(15)13(20-12)8-17(16,3)4;/h5-6,12-13,16,20H,1,7-8H2,2-4H3;1H
InChIKeyWALKKWFZTAJPOX-UHFFFAOYSA-N
MW435.63 g/mol
LogP6.13
Rot. Bonds2

About 3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride

3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride (PubChem CID 17369434) has the molecular formula C17H22Br2ClN and a molecular weight of 435.63 g/mol. Its IUPAC name is 3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride.

Molecular Properties

Compound Name3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride
PubChem CID17369434
Molecular FormulaC17H22Br2ClN
Molecular Weight435.63 g/mol
Exact Mass432.98
IUPAC Name3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride
SMILESC=C(C)CC1NC2CC(C)(C)C1c1c(Br)ccc(Br)c12.Cl
InChIInChI=1S/C17H21Br2N.ClH/c1-9(2)7-12-16-15-11(19)6-5-10(18)14(15)13(20-12)8-17(16,3)4;/h5-6,12-13,16,20H,1,7-8H2,2-4H3;1H
InChIKeyWALKKWFZTAJPOX-UHFFFAOYSA-N
XLogP6.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride?
The IUPAC name of 3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride (CID 17369434) is 3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride.
What is the SMILES notation for 3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride?
The canonical SMILES for 3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride is C=C(C)CC1NC2CC(C)(C)C1c1c(Br)ccc(Br)c12.Cl.
What is the InChIKey of 3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride?
The InChIKey is WALKKWFZTAJPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2N.ClH/c1-9(2)7-12-16-15-11(19)6-5-10(18)14(15)13(20-12)8-17(16,3)4;/h5-6,12-13,16,20H,1,7-8H2,2-4H3;1H.
What are the key properties of 3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride?
3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride has a molecular weight of 435.63 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;hydrochloride is sourced from PubChem (CID 17369434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).